(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C37H55F3O5S — CID 134451790

IUPAC(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC1CCC(O)(CC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C37H55F3O5S/c1-24(32(46(43,44)27-8-6-5-7-9-27)23-35(41)18-14-26(45-4)15-19-35)29-12-13-30-28-11-10-25-22-36(42,37(38,39)40)21-20-33(25,2)31(28)16-17-34(29,30)3/h5-9,24-26,28-32,41-42H,10-23H2,1-4H3/t24-,25-,26?,28-,29+,30-,31-,32?,33-,34+,35?,36-/m0/s1
InChIKeyJREISBYTQTWVTH-QVLJBTHQSA-N
MW668.90 g/mol
LogP8.13
Rot. Bonds7

About (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451790) has the molecular formula C37H55F3O5S and a molecular weight of 668.90 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451790
Molecular FormulaC37H55F3O5S
Molecular Weight668.90 g/mol
Exact Mass668.37
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC1CCC(O)(CC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C37H55F3O5S/c1-24(32(46(43,44)27-8-6-5-7-9-27)23-35(41)18-14-26(45-4)15-19-35)29-12-13-30-28-11-10-25-22-36(42,37(38,39)40)21-20-33(25,2)31(28)16-17-34(29,30)3/h5-9,24-26,28-32,41-42H,10-23H2,1-4H3/t24-,25-,26?,28-,29+,30-,31-,32?,33-,34+,35?,36-/m0/s1
InChIKeyJREISBYTQTWVTH-QVLJBTHQSA-N
XLogP8.13
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.90
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-1-(benzenesulfonyl)-1,1-difluoro-2-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11466987
2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310315
(3R,5S,8S,9S,10S,13R,14S,17R)-17-[2-(4-fluorophenyl)sulfanylethyl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 23519598
(3R,5R,10S,13S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54203682
(6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(trifluoromethyl)heptane-2,5-diol
CID 57027897
(3R,6S)-4-(benzenesulfonyl)-1,1,1-trifluoro-6-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-methyl-2-(trifluoromethyl)heptane-2,5-diol
CID 57108108
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67192405
(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69245379
2-(4-fluorophenyl)sulfonyl-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69905704
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627238
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627240
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70627242

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134451790) is (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COC1CCC(O)(CC([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@](O)(C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JREISBYTQTWVTH-QVLJBTHQSA-N. The full InChI is InChI=1S/C37H55F3O5S/c1-24(32(46(43,44)27-8-6-5-7-9-27)23-35(41)18-14-26(45-4)15-19-35)29-12-13-30-28-11-10-25-22-36(42,37(38,39)40)21-20-33(25,2)31(28)16-17-34(29,30)3/h5-9,24-26,28-32,41-42H,10-23H2,1-4H3/t24-,25-,26?,28-,29+,30-,31-,32?,33-,34+,35?,36-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 668.90 g/mol, XLogP of 8.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).