(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane

C101H157F9O10S2 — CID 163812368

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane (PubChem CID 163812368) has the molecular formula C101H157F9O10S2 and a molecular weight of 1766.47 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
• PubChem CID: 163812368
• Molecular Formula: C101H157F9O10S2
• Molecular Weight: 1766.47 g/mol
• Exact Mass: 1765.11
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane
• SMILES: C.C.CC(C)(C)C1CO1.C[C@H](C(CC(O)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H51F3O4S.C29H39F3O3S.C29H47F3O2.C6H12O.2CH4/c1-22(29(20-30(39)31(2,3)4)43(41,42)24-10-8-7-9-11-24)26-14-15-27-25-13-12-23-21-34(40,35(36,37)38)19-18-32(23,5)28(25)16-17-33(26,27)6;1-19(18-36(34,35)21-7-5-4-6-8-21)23-11-12-24-22-10-9-20-17-28(33,29(30,31)32)16-15-26(20,2)25(22)13-14-27(23,24)3;1-18(7-12-24(33)25(2,3)4)21-10-11-22-20-9-8-19-17-28(34,29(30,31)32)16-15-26(19,5)23(20)13-14-27(21,22)6;1-6(2,3)5-4-7-5;;/h7-12,22,25-30,39-40H,13-21H2,1-6H3;4-9,19,22-25,33H,10-18H2,1-3H3;8,18,20-24,33-34H,7,9-17H2,1-6H3;5H,4H2,1-3H3;2*1H4/t22-,25-,26+,27-,28-,29?,30?,32-,33+,34-;19-,22+,23-,24+,25+,26+,27-,28+;18-,20+,21-,22+,23+,24?,26+,27-,28+;;;/m011.../s1
• InChIKey: NOJXZKBAPPFLBZ-SXHIZNJXSA-N
• XLogP: 25.49
• TPSA: 181.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1766.47
LogP ≤ 5	25.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane (CID 163812368) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane is C.C.CC(C)(C)C1CO1.C[C@H](C(CC(O)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?

The InChIKey is NOJXZKBAPPFLBZ-SXHIZNJXSA-N. The full InChI is InChI=1S/C35H51F3O4S.C29H39F3O3S.C29H47F3O2.C6H12O.2CH4/c1-22(29(20-30(39)31(2,3)4)43(41,42)24-10-8-7-9-11-24)26-14-15-27-25-13-12-23-21-34(40,35(36,37)38)19-18-32(23,5)28(25)16-17-33(26,27)6;1-19(18-36(34,35)21-7-5-4-6-8-21)23-11-12-24-22-10-9-20-17-28(33,29(30,31)32)16-15-26(20,2)25(22)13-14-27(23,24)3;1-18(7-12-24(33)25(2,3)4)21-10-11-22-20-9-8-19-17-28(34,29(30,31)32)16-15-26(19,5)23(20)13-14-27(21,22)6;1-6(2,3)5-4-7-5;;/h7-12,22,25-30,39-40H,13-21H2,1-6H3;4-9,19,22-25,33H,10-18H2,1-3H3;8,18,20-24,33-34H,7,9-17H2,1-6H3;5H,4H2,1-3H3;2*1H4/t22-,25-,26+,27-,28-,29?,30?,32-,33+,34-;19-,22+,23-,24+,25+,26+,27-,28+;18-,20+,21-,22+,23+,24?,26+,27-,28+;;;/m011.../s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane has a molecular weight of 1766.47 g/mol, XLogP of 25.49, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;2-tert-butyloxirane;(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;methane is sourced from PubChem (CID 163812368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).