Molecule FYI-1012000

A

Molecule Summary:

ID: FYI-1012000
Names:
InChIKey: LCWARTZNQSKAAQ-UHFFFAOYSA-N
SMILES: CC(=O)OC5CC2C(C)(C)C(OC(=O)c1ccccc1)CC(OC(C)=O)C2(C)C6CCC3(C)C(=CCC3C4COC(C)(C)C(O)C(O)C4)C56C

Received at FYIcenter.com on: 2024-08-14

Molecule ID: FYI-1012000 Edit

Molecule Structure InChIKey: LCWARTZNQSKAAQ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)OC5CC2C(C)(C)C(OC(=O)c1ccccc1)CC(OC(C)=O)C2(C)C6CCC3(C)C(=CCC3C4COC(C)(C)C(O)C(O)C4)C56C

Download SDF Download SVG Structure in 2D SDF:

FYI-1012000
FYIcenter.com

 50 55  0  0  0  0  0  0  0  0999 V2000
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026   13.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332   14.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   14.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   14.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   15.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349   17.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531   18.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   18.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317   17.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   16.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   15.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   18.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2443   17.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795   19.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   19.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  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
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  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  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 23  1  0  0  0  0
 30 27  1  0  0  0  0
 31 27  1  0  0  0  0
 32 26  1  0  0  0  0
 33 25  1  0  0  0  0
 34 14  1  0  0  0  0
 35 12  1  0  0  0  0
 36 11  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
 40  9  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 47  2  0  0  0  0
 48 43  1  0  0  0  0
 49  8  1  0  0  0  0
 50  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012000-3D
FYIcenter.com

108113  0  0  1  0  0  0  0  0999 V2000
    1.5633   -0.4114    1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -0.1581    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568    0.9742    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.2780    1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -1.0435    1.0568 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7292   -0.9724   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300   -0.4206   -1.1170 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2815    1.0471   -1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056    1.6003   -2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.9813   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022    1.1018   -2.3574 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8728    0.1618   -2.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9286    0.3334   -3.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2406    1.4755   -3.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343   -0.8637   -3.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694   -0.5948   -4.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5243   -1.6122   -5.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1647   -2.9404   -5.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -3.2473   -4.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2474   -2.2177   -3.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    0.5686   -3.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   -0.8784   -3.3432 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9106   -1.6205   -4.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -1.0485   -5.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -1.3711   -6.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607   -0.2403   -5.4727 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -1.5526   -1.8034 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2815   -3.0130   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106   -1.7381   -0.4526 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0348   -2.2608   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997   -1.9349    0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1012   -2.6389    1.8335 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1352   -4.1454    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -1.9775    2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065   -1.2910    3.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0611   -1.2422    3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895   -2.3148    3.1430 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1962   -3.5776    3.9571 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9271   -4.3076    4.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2809   -5.6864    4.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -6.1694    5.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -6.3344    6.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9925   -7.5824    5.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306   -5.1945    6.7038 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6403   -5.8457    7.9142 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683   -4.5601    5.9929 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1770   -5.5036    5.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1333   -3.3152    5.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -2.0862    1.0362 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9359   -3.4285    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.2629    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.1629    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -1.4227    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5312   -0.0988    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.4236   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4751   -1.9990   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -0.1625   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    1.6157   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578    0.9810   -3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608    2.6190   -2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707    2.0063    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6157    3.0087   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949    1.6637    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0961    2.1177   -2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.4296   -4.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3922   -1.3483   -5.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7426   -3.7207   -5.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6946   -4.2765   -4.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -2.5199   -3.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795    0.5565   -4.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    1.2439   -4.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.7876   -3.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -2.3491   -6.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4119   -0.5900   -7.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616   -1.3779   -7.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -3.0971   -2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239   -3.6073   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394   -3.5335   -2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -0.7294   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5784   -1.7176   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0872   -3.2965   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443   -0.8389    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   -2.2484    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -4.3514    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8918   -4.9107    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362   -4.4021    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541   -0.7567    3.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0139   -1.3966    4.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4846   -0.2452    3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631   -1.8633    2.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7748   -4.2330    3.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0960   -4.2459    3.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -3.8774    5.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -7.0246    5.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825   -5.3974    6.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -6.7188    7.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4103   -8.2202    5.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0216   -8.0632    6.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065   -7.5856    5.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -4.3652    7.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4641   -6.3279    7.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756   -4.2420    6.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5973   -5.7521    4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775   -2.9120    4.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7173   -2.5476    5.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -3.2586    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118   -4.2469    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -3.7859    0.7425 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  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 57  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 64  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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 65  1  0  0  0  0
 17 18  1  0  0  0  0
 17 66  1  0  0  0  0
 18 19  2  0  0  0  0
 18 67  1  0  0  0  0
 19 20  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 21 22  1  0  0  0  0
 21 70  1  0  0  0  0
 21 71  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 72  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 29 79  1  0  0  0  0
 30 31  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 32  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 37  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 35  2  0  0  0  0
 34 49  1  0  0  0  0
 35 36  1  0  0  0  0
 35 87  1  0  0  0  0
 36 37  1  0  0  0  0
 36 88  1  0  0  0  0
 36 89  1  0  0  0  0
 37 38  1  0  0  0  0
 37 90  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  1  0  0  0  0
 38 91  1  0  0  0  0
 39 40  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
 43 99  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44100  1  0  0  0  0
 45101  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49 50  1  0  0  0  0
 50106  1  0  0  0  0
 50107  1  0  0  0  0
 50108  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-14, 1192👍, 0💬