(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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

C31H51F3O2 — CID 134451767

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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
SMILESC[C@H](CCC(O)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51F3O2/c1-20(9-14-27(35)21-7-5-4-6-8-21)24-12-13-25-23-11-10-22-19-30(36,31(32,33)34)18-17-28(22,2)26(23)15-16-29(24,25)3/h20-27,35-36H,4-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,27?,28+,29-,30+/m1/s1
InChIKeyMVOBQJPZLYROFB-BEFWZSIKSA-N
MW512.74 g/mol
LogP8.30
Rot. Bonds5

About (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 134451767) has the molecular formula C31H51F3O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 CID134451767
Molecular FormulaC31H51F3O2
Molecular Weight512.74 g/mol
Exact Mass512.38
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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
SMILESC[C@H](CCC(O)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H51F3O2/c1-20(9-14-27(35)21-7-5-4-6-8-21)24-12-13-25-23-11-10-22-19-30(36,31(32,33)34)18-17-28(22,2)26(23)15-16-29(24,25)3/h20-27,35-36H,4-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,27?,28+,29-,30+/m1/s1
InChIKeyMVOBQJPZLYROFB-BEFWZSIKSA-N
XLogP8.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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

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

Launch Full Analysis

Related Compounds

(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-cyclohexyl-5-hydroxypentan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 139401282
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-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 134451606
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclohexyl)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 134451801
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6S)-6-hydroxy-7,7-dimethyloctan-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 134452113
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-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 134451625
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
17-(5-hydroxy-5-methylheptan-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 123338130
(3R,5S,8R,9S,10S,13R,14S,17R)-3-tert-butyl-17-[(2R)-5-cyclohexylhexan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 153422895
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-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 134455153
4-[(3R)-3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butyl]oxan-4-ol
CID 134451642
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]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 134451748

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 134451767) is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 C[C@H](CCC(O)C1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 MVOBQJPZLYROFB-BEFWZSIKSA-N. The full InChI is InChI=1S/C31H51F3O2/c1-20(9-14-27(35)21-7-5-4-6-8-21)24-12-13-25-23-11-10-22-19-30(36,31(32,33)34)18-17-28(22,2)26(23)15-16-29(24,25)3/h20-27,35-36H,4-19H2,1-3H3/t20-,22+,23+,24-,25+,26+,27?,28+,29-,30+/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 512.74 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-cyclohexyl-5-hydroxypentan-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 134451767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).