Molecule FYI-1009594

A

Molecule Summary:

ID: FYI-1009594
Names:
InChIKey: MMQXBTULXAEKQE-UHFFFAOYSA-N
SMILES: O=C7OCC(OC(=O)c1cc(O)c(O)c(O)c1)C(C4OC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c(O)c5c3C(=O)OC4C5O)OC(=O)c6cc(O)c(O)c(O)c6c8c(O)c(O)c(O)cc78

Received at FYIcenter.com on: 2024-05-16

Molecule ID: FYI-1009594 Edit

Molecule Structure InChIKey: MMQXBTULXAEKQE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C7OCC(OC(=O)c1cc(O)c(O)c(O)c1)C(C4OC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c(O)c5c3C(=O)OC4C5O)OC(=O)c6cc(O)c(O)c(O)c6c8c(O)c(O)c(O)cc78

Download SDF Download SVG Structure in 2D SDF:

FYI-1009594
FYIcenter.com

 67 74  0  0  0  0  0  0  0  0999 V2000
    6.8832    5.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1756    3.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6530    3.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7013    3.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    2.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510    4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8377    3.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0712    4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1371    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9698    6.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364    5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426    7.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2100    7.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1439    9.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    9.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7432    9.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092    7.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9122    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5926    6.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   11.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113   10.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5699    7.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3706    6.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2385    3.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    0.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9663    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4595    2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016    4.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8674    4.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4414    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4618    0.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009    4.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    6.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379    6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    5.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646    2.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1950    1.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    7.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    8.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3867    5.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1692    6.3571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5079    4.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3669    2.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0653    0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    3.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21  1  1  0  0  0  0
 22 16  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27  9  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 39 29  1  0  0  0  0
 40 35  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 45 40  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 46  1  0  0  0  0
 48 28  1  0  0  0  0
 49 43  1  0  0  0  0
 50 42  1  0  0  0  0
 51 41  1  0  0  0  0
 52 34  1  0  0  0  0
 53 33  1  0  0  0  0
 54 32  1  0  0  0  0
 55 30  1  0  0  0  0
 56  2  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
 59 57  1  0  0  0  0
 60 59  2  0  0  0  0
 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 64 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 62  1  0  0  0  0
 67 61  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009594-3D
FYIcenter.com

 95102  0  0  1  0  0  0  0  0999 V2000
    2.4447    1.6029   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603    0.4534   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -0.3135    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.7570    0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.6281   -0.2522 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9890   -1.6597   -0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561   -1.5177    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871   -2.3762    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -0.2331   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -0.1758    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009    1.0008    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3196    1.0895    1.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    2.1467   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    3.3029   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    2.1150   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014    3.2505   -1.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    0.9494   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -3.2209   -1.5052 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2503   -4.5673   -1.5438 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0795   -4.7710   -1.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4412   -5.9243   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4303   -6.4459   -1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482   -6.1392   -4.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -6.9182   -5.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7837   -6.8565   -6.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413   -7.5879   -7.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6815   -6.0671   -7.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1399   -6.1133   -8.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0905   -5.2505   -6.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -4.5234   -6.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022   -5.3000   -4.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -4.7920   -3.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4068   -3.8059   -2.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4148   -3.1979   -3.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8551   -4.1450   -1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8653   -3.4639   -0.5385 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1052   -5.4792   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1568   -5.4012    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9211   -6.5604   -1.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -6.2741   -2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -6.8597   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -7.3632   -4.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437   -6.7001   -2.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6634   -5.9741   -1.0656 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6733   -6.9012   -0.3319 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7316   -6.6342    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9824   -3.4984   -2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827   -2.8771   -3.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -3.5953   -3.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -1.3447   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.9166   -3.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703    0.4447   -4.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    0.8927   -4.3217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110    1.4123   -3.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533    2.7451   -4.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    1.0231   -3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.9883   -3.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.3249   -3.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.5452   -2.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8061   -1.1922   -3.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.7889   -5.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -1.3849   -3.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.1093   -4.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -0.9387   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0082   -1.1695   -2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.3108   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.1193   -1.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -1.9548    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -1.9839    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -3.4738    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762   -1.0504    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149    0.2443    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825    3.1222    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    3.9352   -1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    1.0135   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -2.4656   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -4.5419   -2.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -7.5847   -5.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2405   -7.8664   -7.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -6.7900   -8.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -4.9847   -7.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116   -3.8677   -3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -2.8519   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6669   -4.5762    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7775   -5.8081   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639   -7.9636   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717   -6.4957    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600   -1.6524   -3.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.1626   -4.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    2.8563   -3.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    2.5870   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -1.5551   -5.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -2.5825   -5.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754   -1.6000   -2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -0.0337   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 67  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 68  1  0  0  0  0
  4 69  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 70  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 71  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 72  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 73  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 76  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 77  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  2  0  0  0  0
 24 78  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 79  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 80  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 82  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 83  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 84  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 85  1  0  0  0  0
 45 46  1  0  0  0  0
 45 86  1  0  0  0  0
 46 87  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  2  0  0  0  0
 51 52  2  0  0  0  0
 51 88  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 53 89  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 90  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 91  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 67  2  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 61 92  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 63 93  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 65 94  1  0  0  0  0
 66 67  1  0  0  0  0
 66 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-16, 184👍, 0💬