(3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C35H50F2O4S — CID 166880156

About (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 166880156) has the molecular formula C35H50F2O4S and a molecular weight of 604.84 g/mol. Its IUPAC name is (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 166880156
• Molecular Formula: C35H50F2O4S
• Molecular Weight: 604.84 g/mol
• Exact Mass: 604.34
• IUPAC Name: (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: C[C@H](CC(CC1(O)CCC(F)(F)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@H]4C3CC[C@]12C
• InChI: InChI=1S/C35H50F2O4S/c1-23(20-27(42(40,41)26-6-4-3-5-7-26)22-34(39)16-18-35(36,37)19-17-34)31-12-13-32-30-10-8-24-21-25(38)9-11-28(24)29(30)14-15-33(31,32)2/h3-8,23,25,27-32,38-39H,9-22H2,1-2H3/t23-,25+,27?,28+,29?,30-,31-,32+,33-/m1/s1
• InChIKey: FAICIOGOJMEFAX-IDDWOYEBSA-N
• XLogP: 7.74
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.84
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 166880156) is (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](CC(CC1(O)CCC(F)(F)CC1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@@H]4C3CC[C@]12C.

What is the InChIKey of (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is FAICIOGOJMEFAX-IDDWOYEBSA-N. The full InChI is InChI=1S/C35H50F2O4S/c1-23(20-27(42(40,41)26-6-4-3-5-7-26)22-34(39)16-18-35(36,37)19-17-34)31-12-13-32-30-10-8-24-21-25(38)9-11-28(24)29(30)14-15-33(31,32)2/h3-8,23,25,27-32,38-39H,9-22H2,1-2H3/t23-,25+,27?,28+,29?,30-,31-,32+,33-/m1/s1.

What are the key properties of (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 604.84 g/mol, XLogP of 7.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 166880156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).