(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol

C60H94F6O7S — CID 163661004

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol (PubChem CID 163661004) has the molecular formula C60H94F6O7S and a molecular weight of 1073.46 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol.

Molecular Properties

• Compound Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol
• PubChem CID: 163661004
• Molecular Formula: C60H94F6O7S
• Molecular Weight: 1073.46 g/mol
• Exact Mass: 1072.66
• IUPAC Name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol
• SMILES: C.CO.C[C@H](C(C[C@@H](C)O)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](CC[C@@H](C)O)[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/C32H45F3O4S.C26H41F3O2.CH4O.CH4/c1-20(36)18-28(40(38,39)23-8-6-5-7-9-23)21(2)25-12-13-26-24-11-10-22-19-31(37,32(33,34)35)17-16-29(22,3)27(24)14-15-30(25,26)4;1-16(5-6-17(2)30)20-9-10-21-19-8-7-18-15-25(31,26(27,28)29)14-13-23(18,3)22(19)11-12-24(20,21)4;1-2;/h5-10,20-21,24-28,36-37H,11-19H2,1-4H3;7,16-17,19-22,30-31H,5-6,8-15H2,1-4H3;2H,1H3;1H4/t20-,21+,24+,25-,26+,27+,28?,29+,30-,31+;16-,17-,19+,20-,21+,22+,23+,24-,25+;;/m11../s1
• InChIKey: IUJMGSHEKGZXKF-FVSCZSQJSA-N
• XLogP: 14.01
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.46
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol?

The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol (CID 163661004) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol.

What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol?

The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol is C.CO.C[C@H](C(C[C@@H](C)O)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](CC[C@@H](C)O)[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,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol?

The InChIKey is IUJMGSHEKGZXKF-FVSCZSQJSA-N. The full InChI is InChI=1S/C32H45F3O4S.C26H41F3O2.CH4O.CH4/c1-20(36)18-28(40(38,39)23-8-6-5-7-9-23)21(2)25-12-13-26-24-11-10-22-19-31(37,32(33,34)35)17-16-29(22,3)27(24)14-15-30(25,26)4;1-16(5-6-17(2)30)20-9-10-21-19-8-7-18-15-25(31,26(27,28)29)14-13-23(18,3)22(19)11-12-24(20,21)4;1-2;/h5-10,20-21,24-28,36-37H,11-19H2,1-4H3;7,16-17,19-22,30-31H,5-6,8-15H2,1-4H3;2H,1H3;1H4/t20-,21+,24+,25-,26+,27+,28?,29+,30-,31+;16-,17-,19+,20-,21+,22+,23+,24-,25+;;/m11../s1.

What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol?

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol has a molecular weight of 1073.46 g/mol, XLogP of 14.01, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,5R)-3-(benzenesulfonyl)-5-hydroxyhexan-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,13R,14S,17R)-17-[(2R,5R)-5-hydroxyhexan-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;methanol is sourced from PubChem (CID 163661004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).