Molecule FYI-1012170

A

Molecule Summary:

ID: FYI-1012170
Names:
InChIKey: BUACOWOGXVQEBF-UHFFFAOYSA-N
SMILES: CCCCCCCC(CC(CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O

Received at FYIcenter.com on: 2024-08-16

Molecule ID: FYI-1012170 Edit

Molecule Structure InChIKey: BUACOWOGXVQEBF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCCCC(CC(CCc1ccc(O)c(OC)c1)OC(C)=O)OC(C)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012170
FYIcenter.com

 29 29  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  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 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26  8  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012170-3D
FYIcenter.com

 65 65  0  0  1  0  0  0  0  0999 V2000
    3.0961   -1.2729    5.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -1.4616    5.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -0.2032    4.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    0.4378    5.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -0.3698    6.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861   -0.3932    6.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558   -1.5905    5.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -1.6192    4.0114 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0347   -0.4240    3.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6725   -0.2702    1.7185 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1534   -0.2459    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5777    0.2111    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103   -0.5825   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993    0.0254   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118   -0.5340   -3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526   -1.7146   -3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -2.1940   -5.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308   -2.3816   -2.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -3.5793   -3.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8321   -3.9383   -4.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9894   -1.8117   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097    0.8750    1.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3118    2.1009    1.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4636    2.9800    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4399    2.4465    2.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -2.8306    3.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2394   -3.9562    3.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -5.1559    3.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2016   -4.0078    4.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.1697    5.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.4280    5.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -1.1137    6.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918   -1.7766    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131   -2.2878    5.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524    0.5660    4.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.4075    3.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    0.8144    6.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    1.3302    5.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -1.3678    7.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297    0.1730    7.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6966    0.5579    5.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635   -0.4778    7.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308   -2.5134    5.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9554   -1.6320    5.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3722   -1.6250    3.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1318   -0.4531    3.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339    0.4829    3.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0923   -1.1333    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7448    0.4885    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -1.2098    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0578    1.1588   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    0.4659    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977    0.9641   -1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -0.0296   -4.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5746   -1.4766   -5.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5362   -4.7729   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404   -3.1129   -4.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -4.2981   -4.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902   -2.3548   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3893    2.3995    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6231    3.7420    2.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2489    3.4687    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397   -4.8818    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456   -5.8927    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6040   -5.5869    3.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 53  1  0  0  0  0
 15 16  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-12, 1167👍, 0💬