(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)

C110H186F8O4 — CID 161477338

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol) (PubChem CID 161477338) has the molecular formula C110H186F8O4 and a molecular weight of 1724.68 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol).

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)
• PubChem CID: 161477338
• Molecular Formula: C110H186F8O4
• Molecular Weight: 1724.68 g/mol
• Exact Mass: 1723.42
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)
• SMILES: CC(C)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CC(F)(F)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CC(F)(F)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H48F2O.C28H46F2O.2C27H46F2O/c2*1-18(16-28(29,30)24(2,3)4)21-10-11-22-20-9-8-19-17-25(5,31)14-15-26(19,6)23(20)12-13-27(21,22)7;2*1-17(2)27(28,29)15-18(3)21-9-10-22-20-8-7-19-16-24(4,30)13-14-25(19,5)23(20)11-12-26(21,22)6/h18-23,31H,8-17H2,1-7H3;8,18,20-23,31H,9-17H2,1-7H3;2*17-23,30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23+,25+,26+,27-;18-,20+,21-,22+,23+,25+,26+,27-;2*18-,19+,20+,21-,22+,23+,24+,25+,26-/m1111/s1
• InChIKey: WDWRXXLIBIQUJY-FGAHQFLWSA-N
• XLogP: 31.56
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1724.68
LogP ≤ 5	31.56
H-Bond Donors ≤ 5	4
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,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)?

The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol) (CID 161477338) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol).

What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)?

The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol) is CC(C)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.CC(C)C(F)(F)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CC(F)(F)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CC(F)(F)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)?

The InChIKey is WDWRXXLIBIQUJY-FGAHQFLWSA-N. The full InChI is InChI=1S/C28H48F2O.C28H46F2O.2C27H46F2O/c2*1-18(16-28(29,30)24(2,3)4)21-10-11-22-20-9-8-19-17-25(5,31)14-15-26(19,6)23(20)12-13-27(21,22)7;2*1-17(2)27(28,29)15-18(3)21-9-10-22-20-8-7-19-16-24(4,30)13-14-25(19,5)23(20)11-12-26(21,22)6/h18-23,31H,8-17H2,1-7H3;8,18,20-23,31H,9-17H2,1-7H3;2*17-23,30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23+,25+,26+,27-;18-,20+,21-,22+,23+,25+,26+,27-;2*18-,19+,20+,21-,22+,23+,24+,25+,26-/m1111/s1.

What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol)?

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol) has a molecular weight of 1724.68 g/mol, XLogP of 31.56, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5,5-dimethylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;bis((3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4,4-difluoro-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol) is sourced from PubChem (CID 161477338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).