(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

C67H104O8S2 — CID 158670138

IUPAC(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
SMILESC.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC(C[C@H](C)O)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)CCS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.C[C@H]1CO1
InChIInChI=1S/C33H50O4S.C30H44O3S.C3H6O.CH4/c1-5-33(35)18-16-27-24(21-33)11-12-29-28(27)15-17-32(4)30(13-14-31(29)32)22(2)19-26(20-23(3)34)38(36,37)25-9-7-6-8-10-25;1-4-30(31)18-15-24-22(20-30)10-11-26-25(24)14-17-29(3)27(12-13-28(26)29)21(2)16-19-34(32,33)23-8-6-5-7-9-23;1-3-2-4-3;/h6-11,22-23,26-31,34-35H,5,12-21H2,1-4H3;5-10,21,24-28,31H,4,11-20H2,1-3H3;3H,2H2,1H3;1H4/t22-,23+,26?,27+,28-,29-,30-,31+,32-,33+;21-,24+,25-,26-,27-,28+,29-,30+;3-;/m110./s1
InChIKeyIDVQZAUBENTNEH-QCULOPGJSA-N
MW1101.69 g/mol
LogP14.81
Rot. Bonds14

About (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

(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 (PubChem CID 158670138) has the molecular formula C67H104O8S2 and a molecular weight of 1101.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158670138
Molecular FormulaC67H104O8S2
Molecular Weight1101.69 g/mol
Exact Mass1100.72
IUPAC Name(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
SMILESC.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC(C[C@H](C)O)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)CCS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.C[C@H]1CO1
InChIInChI=1S/C33H50O4S.C30H44O3S.C3H6O.CH4/c1-5-33(35)18-16-27-24(21-33)11-12-29-28(27)15-17-32(4)30(13-14-31(29)32)22(2)19-26(20-23(3)34)38(36,37)25-9-7-6-8-10-25;1-4-30(31)18-15-24-22(20-30)10-11-26-25(24)14-17-29(3)27(12-13-28(26)29)21(2)16-19-34(32,33)23-8-6-5-7-9-23;1-3-2-4-3;/h6-11,22-23,26-31,34-35H,5,12-21H2,1-4H3;5-10,21,24-28,31H,4,11-20H2,1-3H3;3H,2H2,1H3;1H4/t22-,23+,26?,27+,28-,29-,30-,31+,32-,33+;21-,24+,25-,26-,27-,28+,29-,30+;3-;/m110./s1
InChIKeyIDVQZAUBENTNEH-QCULOPGJSA-N
XLogP14.81
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.69
LogP ≤ 514.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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,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,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,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,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
(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)-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,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,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,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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)CC(C[C@H](C)O)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)CCS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.C[C@H]1CO1.
What is the InChIKey of (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?
The InChIKey is IDVQZAUBENTNEH-QCULOPGJSA-N. The full InChI is InChI=1S/C33H50O4S.C30H44O3S.C3H6O.CH4/c1-5-33(35)18-16-27-24(21-33)11-12-29-28(27)15-17-32(4)30(13-14-31(29)32)22(2)19-26(20-23(3)34)38(36,37)25-9-7-6-8-10-25;1-4-30(31)18-15-24-22(20-30)10-11-26-25(24)14-17-29(3)27(12-13-28(26)29)21(2)16-19-34(32,33)23-8-6-5-7-9-23;1-3-2-4-3;/h6-11,22-23,26-31,34-35H,5,12-21H2,1-4H3;5-10,21,24-28,31H,4,11-20H2,1-3H3;3H,2H2,1H3;1H4/t22-,23+,26?,27+,28-,29-,30-,31+,32-,33+;21-,24+,25-,26-,27-,28+,29-,30+;3-;/m110./s1.
What are the key properties of (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?
(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 has a molecular weight of 1101.69 g/mol, XLogP of 14.81, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158670138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).