(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C178H264O14 — CID 157337258

IUPAC(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.Cc1ccc(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(C[C@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.[2H]C([2H])(c1ccc(C)cc1)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/2C30H44O3.C30H46O2.C30H44O2.C29H44O2.C29H42O2/c2*1-19-5-7-20(8-6-19)17-27(32)30(4,33)26-12-11-24-23-10-9-21-18-22(31)13-15-28(21,2)25(23)14-16-29(24,26)3;2*1-20-5-7-21(8-6-20)13-18-30(4,32)27-12-11-25-24-10-9-22-19-23(31)14-16-28(22,2)26(24)15-17-29(25,27)3;2*1-19-4-6-20(7-5-19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h2*5-9,22-27,31-33H,10-18H2,1-4H3;5-8,22-27,31-32H,9-19H2,1-4H3;5-9,23-27,31-32H,10-19H2,1-4H3;4-7,21-27,30-31H,8-18H2,1-3H3;4-7,9,22-27,30-31H,8,10-18H2,1-3H3/t22-,23-,24-,25-,26-,27+,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30-;23-,24-,25-,26-,27-,28-,29-,30-;21-,22-,23-,24-,25-,26+,27-,28-,29-;22-,23-,24-,25-,26+,27-,28-,29-/m000000/s1/i;;;13D2,18D2;;
InChIKeyBFZAVEDMJCUZRT-HJOZDGSASA-N
MW2632.08 g/mol
LogP37.03
Rot. Bonds24

About (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 157337258) has the molecular formula C178H264O14 and a molecular weight of 2632.08 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID157337258
Molecular FormulaC178H264O14
Molecular Weight2632.08 g/mol
Exact Mass2630.02
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.Cc1ccc(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(C[C@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.[2H]C([2H])(c1ccc(C)cc1)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/2C30H44O3.C30H46O2.C30H44O2.C29H44O2.C29H42O2/c2*1-19-5-7-20(8-6-19)17-27(32)30(4,33)26-12-11-24-23-10-9-21-18-22(31)13-15-28(21,2)25(23)14-16-29(24,26)3;2*1-20-5-7-21(8-6-20)13-18-30(4,32)27-12-11-25-24-10-9-22-19-23(31)14-16-28(22,2)26(24)15-17-29(25,27)3;2*1-19-4-6-20(7-5-19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h2*5-9,22-27,31-33H,10-18H2,1-4H3;5-8,22-27,31-32H,9-19H2,1-4H3;5-9,23-27,31-32H,10-19H2,1-4H3;4-7,21-27,30-31H,8-18H2,1-3H3;4-7,9,22-27,30-31H,8,10-18H2,1-3H3/t22-,23-,24-,25-,26-,27+,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30-;23-,24-,25-,26-,27-,28-,29-,30-;21-,22-,23-,24-,25-,26+,27-,28-,29-;22-,23-,24-,25-,26+,27-,28-,29-/m000000/s1/i;;;13D2,18D2;;
InChIKeyBFZAVEDMJCUZRT-HJOZDGSASA-N
XLogP37.03
TPSA283.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002632.08
LogP ≤ 537.03
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(1S,2S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methylphenyl)propane-1,2-diol;(1S,2R,3S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methylphenyl)propane-1,2,3-triol;(1S,2R,3R)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methylphenyl)propane-1,2,3-triol;(1S,2R)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methylphenyl)propane-1,2-diol;(1S,2S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methylphenyl)propane-1,2-diol
CID 160909740
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-phenylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162382712
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(2R)-1,1,1-trifluoro-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxy-3-(4-methylphenyl)-1-phenylpropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2R)-4-(4-methylphenyl)-2-[(3S,5R,8R,9S,10S,13S,14S,17S)-3,10,13-trimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-2-ol
CID 161066088
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propyloctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167637731
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304043
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68577086
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3S,8S,9S,10R,13S,14S,17S)-17-[2-hydroxy-4-(1H-pyrazol-5-yl)butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155130841
(2R,3R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyldecane-2,3,6-triol
CID 15736409
(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67572087

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 157337258) is (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@H](O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(CC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cc1.Cc1ccc(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.Cc1ccc(C[C@H](O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.[2H]C([2H])(c1ccc(C)cc1)C([2H])([2H])[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BFZAVEDMJCUZRT-HJOZDGSASA-N. The full InChI is InChI=1S/2C30H44O3.C30H46O2.C30H44O2.C29H44O2.C29H42O2/c2*1-19-5-7-20(8-6-19)17-27(32)30(4,33)26-12-11-24-23-10-9-21-18-22(31)13-15-28(21,2)25(23)14-16-29(24,26)3;2*1-20-5-7-21(8-6-20)13-18-30(4,32)27-12-11-25-24-10-9-22-19-23(31)14-16-28(22,2)26(24)15-17-29(25,27)3;2*1-19-4-6-20(7-5-19)8-13-27(31)26-12-11-24-23-10-9-21-18-22(30)14-16-28(21,2)25(23)15-17-29(24,26)3/h2*5-9,22-27,31-33H,10-18H2,1-4H3;5-8,22-27,31-32H,9-19H2,1-4H3;5-9,23-27,31-32H,10-19H2,1-4H3;4-7,21-27,30-31H,8-18H2,1-3H3;4-7,9,22-27,30-31H,8,10-18H2,1-3H3/t22-,23-,24-,25-,26-,27+,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30+;22-,23-,24-,25-,26-,27-,28-,29-,30-;23-,24-,25-,26-,27-,28-,29-,30-;21-,22-,23-,24-,25-,26+,27-,28-,29-;22-,23-,24-,25-,26+,27-,28-,29-/m000000/s1/i;;;13D2,18D2;;.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 2632.08 g/mol, XLogP of 37.03, 24 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-3,3,4,4-tetradeuterio-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(2S,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(2R,3R)-3-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-methylphenyl)butane-2,3-diol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2S)-2-hydroxy-4-(4-methylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxy-3-(4-methylphenyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 157337258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).