(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol

C72H120O7S — CID 163911101

IUPAC(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol
SMILESC.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(C)(C)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC4(O)CCC(C)(C)CC4)CC[C@@H]32)C1.CO
InChIInChI=1S/C38H58O4S.C32H54O2.CH4O.CH4/c1-6-37(39)19-17-29-27(24-37)12-13-31-30(29)16-18-36(5)32(14-15-33(31)36)26(2)34(43(41,42)28-10-8-7-9-11-28)25-38(40)22-20-35(3,4)21-23-38;1-6-31(33)16-13-24-23(21-31)7-8-26-25(24)12-14-30(5)27(9-10-28(26)30)22(2)11-15-32(34)19-17-29(3,4)18-20-32;1-2;/h7-12,26,29-34,39-40H,6,13-25H2,1-5H3;7,22,24-28,33-34H,6,8-21H2,1-5H3;2H,1H3;1H4/t26-,29-,30+,31+,32+,33-,34?,36+,37-;22-,24+,25-,26-,27-,28+,30-,31+;;/m01../s1
InChIKeyQSDGUELZGAUSJH-KJMVOQRMSA-N
MW1129.81 g/mol
LogP16.83
Rot. Bonds12

About (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol

(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol (PubChem CID 163911101) has the molecular formula C72H120O7S and a molecular weight of 1129.81 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol
PubChem CID163911101
Molecular FormulaC72H120O7S
Molecular Weight1129.81 g/mol
Exact Mass1128.88
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol
SMILESC.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(C)(C)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC4(O)CCC(C)(C)CC4)CC[C@@H]32)C1.CO
InChIInChI=1S/C38H58O4S.C32H54O2.CH4O.CH4/c1-6-37(39)19-17-29-27(24-37)12-13-31-30(29)16-18-36(5)32(14-15-33(31)36)26(2)34(43(41,42)28-10-8-7-9-11-28)25-38(40)22-20-35(3,4)21-23-38;1-6-31(33)16-13-24-23(21-31)7-8-26-25(24)12-14-30(5)27(9-10-28(26)30)22(2)11-15-32(34)19-17-29(3,4)18-20-32;1-2;/h7-12,26,29-34,39-40H,6,13-25H2,1-5H3;7,22,24-28,33-34H,6,8-21H2,1-5H3;2H,1H3;1H4/t26-,29-,30+,31+,32+,33-,34?,36+,37-;22-,24+,25-,26-,27-,28+,30-,31+;;/m01../s1
InChIKeyQSDGUELZGAUSJH-KJMVOQRMSA-N
XLogP16.83
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.81
LogP ≤ 516.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol with MolForge

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Related Compounds

(3S,8R,10R,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170251580
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452009
(3S,8R,10R,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7-methyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166880207
(3S)-17-[(2R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170252562
(3S,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163496647
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R)-4-(benzenesulfonyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-6-hydroxyheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;(2S)-2-methyloxirane
CID 158670138
(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-4-(benzenesulfonyl)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-13-methyl-17-[(2R,6S)-7,7,7-trifluoro-6-hydroxy-6-methylheptan-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163605336
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452063
(3S,8R,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6,6-dimethylheptan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 149311307
(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,6R)-6-hydroxyoctan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452043
(3S,8R,9S,10R,13S,14S,17S)-3-ethyl-17-(1-hydroxyethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134452096
(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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol (CID 163911101) is (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol is C.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(C)(C)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC4(O)CCC(C)(C)CC4)CC[C@@H]32)C1.CO.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol?
The InChIKey is QSDGUELZGAUSJH-KJMVOQRMSA-N. The full InChI is InChI=1S/C38H58O4S.C32H54O2.CH4O.CH4/c1-6-37(39)19-17-29-27(24-37)12-13-31-30(29)16-18-36(5)32(14-15-33(31)36)26(2)34(43(41,42)28-10-8-7-9-11-28)25-38(40)22-20-35(3,4)21-23-38;1-6-31(33)16-13-24-23(21-31)7-8-26-25(24)12-14-30(5)27(9-10-28(26)30)22(2)11-15-32(34)19-17-29(3,4)18-20-32;1-2;/h7-12,26,29-34,39-40H,6,13-25H2,1-5H3;7,22,24-28,33-34H,6,8-21H2,1-5H3;2H,1H3;1H4/t26-,29-,30+,31+,32+,33-,34?,36+,37-;22-,24+,25-,26-,27-,28+,30-,31+;;/m01../s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol?
(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol has a molecular weight of 1129.81 g/mol, XLogP of 16.83, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-4-(1-hydroxy-4,4-dimethylcyclohexyl)butan-2-yl]-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane;methanol is sourced from PubChem (CID 163911101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).