General Information of the Compound
| Compound ID |
CP0893336
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2S,3E)-4-[benzene(imino)sulfinyl]-4-fluorobut-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Show/Hide
|
||||||||||||||||||
| Formula |
C29H38FNO3S
|
||||||||||||||||||
| Molecular Weight |
499.692
|
||||||||||||||||||
| Canonical SMILES |
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C(\F)[S+](=N)([O-])c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C29H38FNO3S/c1-19(16-28(30)35(31,34)24-9-5-4-6-10-24)25-13-14-26-21(8-7-15-29(25,26)3)11-12-22-17-23(32)18-27(33)20(22)2/h4-6,9-12,16,19,23,25-27,32-33H,2,7-8,13-15,17-18H2,1,3H3,(H-,31,34)/b21-11+,22-12-,28-16+/t19-,23-,25-,26+,27+,29-,35?/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YQSCBNSIXNNQKP-TUBPWEKISA-N
|
||||||||||||||||||
| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
|
|---|
Table of Molecular Bioactivities Related to the Compound