Molecule FYI-1011539

A

Molecule Summary:

ID: FYI-1011539
Names:
InChIKey: WKWMOLDZHYGEKV-UHFFFAOYSA-N
SMILES: CC(C)(CO)CO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)CCCCCCCC(=O)O.OCCO

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011539 Edit

Molecule Structure InChIKey: WKWMOLDZHYGEKV-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(CO)CO.COC(=O)c1ccc(C(=O)OC)cc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)CCCCCCCC(=O)O.OCCO

Download SDF Download SVG Structure in 2D SDF:

FYI-1011539
FYIcenter.com

 50 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    8.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    8.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2633   11.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   12.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   11.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   10.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   11.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   12.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255   13.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   14.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006   13.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   14.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5379   15.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504   13.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628   14.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    7.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793    8.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    8.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    7.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    7.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    8.7074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7793    9.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1793    9.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0793   11.1323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3680    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    1.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0716    1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1441    2.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010    3.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    0.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489    2.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6993    7.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993    8.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6993    9.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3993    5.8110    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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 31 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 34  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
 46 44  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 47  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011539-3D
FYIcenter.com

100 97  0  0  0  0  0  0  0  0999 V2000
    1.3480   -0.7216    1.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -0.8764    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    0.5603    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -1.3808    2.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -2.7283    2.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -1.9732    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -3.3124    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.0892   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1297   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    0.7756   -2.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.8441   -2.7300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    0.3798   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376   -0.2950   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.5713   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -0.1468   -1.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6184   -0.5096   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -1.0612   -0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076   -0.1442   -2.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6728   -0.5396   -2.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6695    0.5994   -2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    0.8728   -2.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -2.8285   -2.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347   -3.4126   -2.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9301   -4.6701   -2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6163   -2.7768   -3.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -1.7640   -4.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -0.8782   -4.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4193   -1.1040   -4.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -2.1855   -4.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.3538   -3.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -1.7959   -4.7642 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -3.1336   -2.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -3.0062   -3.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7194    2.5735    3.5578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703    2.5800    3.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    2.9435    1.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    1.7970    3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    2.2069    3.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178    2.4657    2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386    2.7130    3.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    3.1299    2.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    3.4163    2.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    3.9029    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837    4.2448    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9499    4.1655    3.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4049    4.6688    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    2.9029   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.2565   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    3.6696   -2.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    5.0719   -2.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -0.2856    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -1.6603    1.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.0136    0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.2583    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.0654    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.7127    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -0.8558    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -1.3376    2.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -2.7291    2.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -2.0473    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1439   -1.8057   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -3.5007    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -0.5439   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -0.2192   -2.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    1.1121   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.5852    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -1.0997    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1227   -0.2549   -3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7660   -1.6245   -2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1967   -0.0080   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    0.9743   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    1.4518   -3.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -5.0752   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.5692   -4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    0.0301   -5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.3952   -5.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -3.4150   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440   -3.7815   -2.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    2.7668    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.8886    3.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4610    4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    1.3651    4.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    3.0712    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0840    3.3296    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4903    1.6010    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.7927    3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7901    3.4857    4.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973    4.0293    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9508    2.3399    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    2.5110    3.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1778    4.1728    3.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7880    4.8031    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069    3.1222    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    4.6678    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938    2.4266   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    2.3618   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    4.0400   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.1635   -2.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    3.4123   -1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    5.4963   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  0  0  0  0
  6  7  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7 62  1  0  0  0  0
  8  9  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  2  0  0  0  0
 13 66  1  0  0  0  0
 14 15  1  0  0  0  0
 14 67  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 20 21  1  0  0  0  0
 20 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 73  1  0  0  0  0
 25 26  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  2  0  0  0  0
 26 74  1  0  0  0  0
 27 28  1  0  0  0  0
 27 75  1  0  0  0  0
 28 29  2  0  0  0  0
 28 76  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 79  1  0  0  0  0
 37 38  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 39  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 39 40  1  0  0  0  0
 39 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 42  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 42 43  1  0  0  0  0
 42 90  1  0  0  0  0
 42 91  1  0  0  0  0
 43 44  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 94  1  0  0  0  0
 47 48  1  0  0  0  0
 47 95  1  0  0  0  0
 48 49  1  0  0  0  0
 48 96  1  0  0  0  0
 48 97  1  0  0  0  0
 49 50  1  0  0  0  0
 49 98  1  0  0  0  0
 49 99  1  0  0  0  0
 50100  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1241👍, 0💬