(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

C38H55F3O5S — CID 134452146

IUPAC(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC[C@H](C(CC1(O)CCC(C)(C)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C38H55F3O5S/c1-24(31(47(45,46)26-9-7-6-8-10-26)23-36(43)18-15-33(2,3)16-19-36)28-13-14-29-27-12-11-25-21-37(44,38(39,40)41)20-17-34(25,4)32(27)30(42)22-35(28,29)5/h6-10,24-25,27-29,31-32,43-44H,11-23H2,1-5H3/t24-,25+,27-,28+,29-,31?,32+,34-,35+,37-/m0/s1
InChIKeyWXUMTLUMTJHYHP-GIOHHTTBSA-N
MW680.91 g/mol
LogP8.32
Rot. Bonds6

About (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one

(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 134452146) has the molecular formula C38H55F3O5S and a molecular weight of 680.91 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID134452146
Molecular FormulaC38H55F3O5S
Molecular Weight680.91 g/mol
Exact Mass680.37
IUPAC Name(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC[C@H](C(CC1(O)CCC(C)(C)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C38H55F3O5S/c1-24(31(47(45,46)26-9-7-6-8-10-26)23-36(43)18-15-33(2,3)16-19-36)28-13-14-29-27-12-11-25-21-37(44,38(39,40)41)20-17-34(25,4)32(27)30(42)22-35(28,29)5/h6-10,24-25,27-29,31-32,43-44H,11-23H2,1-5H3/t24-,25+,27-,28+,29-,31?,32+,34-,35+,37-/m0/s1
InChIKeyWXUMTLUMTJHYHP-GIOHHTTBSA-N
XLogP8.32
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.91
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 134452146) is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is C[C@H](C(CC1(O)CCC(C)(C)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is WXUMTLUMTJHYHP-GIOHHTTBSA-N. The full InChI is InChI=1S/C38H55F3O5S/c1-24(31(47(45,46)26-9-7-6-8-10-26)23-36(43)18-15-33(2,3)16-19-36)28-13-14-29-27-12-11-25-21-37(44,38(39,40)41)20-17-34(25,4)32(27)30(42)22-35(28,29)5/h6-10,24-25,27-29,31-32,43-44H,11-23H2,1-5H3/t24-,25+,27-,28+,29-,31?,32+,34-,35+,37-/m0/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 680.91 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 134452146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).