(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

C33H42F6O5S — CID 57027897

IUPAC(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
SMILESC[C@H](C(O)C(CC(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H42F6O5S/c1-19(24-11-12-25-23-10-9-20-17-21(40)13-15-29(20,2)26(23)14-16-30(24,25)3)28(41)27(45(43,44)22-7-5-4-6-8-22)18-31(42,32(34,35)36)33(37,38)39/h4-10,19,21,24-28,40-42H,11-18H2,1-3H3/t19-,21-,24+,25-,26-,27?,28?,29-,30+/m0/s1
InChIKeyLYMVCVASHWTBKX-UYUXSBQTSA-N
MW664.75 g/mol
LogP6.93
Rot. Bonds7

About (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

(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 (PubChem CID 57027897) has the molecular formula C33H42F6O5S and a molecular weight of 664.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57027897
Molecular FormulaC33H42F6O5S
Molecular Weight664.75 g/mol
Exact Mass664.27
IUPAC Name(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
SMILESC[C@H](C(O)C(CC(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H42F6O5S/c1-19(24-11-12-25-23-10-9-20-17-21(40)13-15-29(20,2)26(23)14-16-30(24,25)3)28(41)27(45(43,44)22-7-5-4-6-8-22)18-31(42,32(34,35)36)33(37,38)39/h4-10,19,21,24-28,40-42H,11-18H2,1-3H3/t19-,21-,24+,25-,26-,27?,28?,29-,30+/m0/s1
InChIKeyLYMVCVASHWTBKX-UYUXSBQTSA-N
XLogP6.93
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate
CID 57070281
(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)-6-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-3-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)hept-4-en-2-ol
CID 57128527
(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
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-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 70626953
(1S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-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 70626954
(3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-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 70626955
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(O)C(CC(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is LYMVCVASHWTBKX-UYUXSBQTSA-N. The full InChI is InChI=1S/C33H42F6O5S/c1-19(24-11-12-25-23-10-9-20-17-21(40)13-15-29(20,2)26(23)14-16-30(24,25)3)28(41)27(45(43,44)22-7-5-4-6-8-22)18-31(42,32(34,35)36)33(37,38)39/h4-10,19,21,24-28,40-42H,11-18H2,1-3H3/t19-,21-,24+,25-,26-,27?,28?,29-,30+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 664.75 g/mol, XLogP of 6.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57027897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).