(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C35H53F3O — CID 67882817

IUPAC(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C(F)(F)F)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H53F3O/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(12-10-24)35(36,37)38)32(39)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,39H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1
InChIKeyAEYRJOLMMQXDRS-LLFMJMIXSA-N
MW546.80 g/mol
LogP9.96
Rot. Bonds7

About (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67882817) has the molecular formula C35H53F3O and a molecular weight of 546.80 g/mol. Its IUPAC name is (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67882817
Molecular FormulaC35H53F3O
Molecular Weight546.80 g/mol
Exact Mass546.40
IUPAC Name(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C(F)(F)F)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H53F3O/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(12-10-24)35(36,37)38)32(39)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,39H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1
InChIKeyAEYRJOLMMQXDRS-LLFMJMIXSA-N
XLogP9.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67882817) is (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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 (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4[C@H](Cc5ccc(C(F)(F)F)cc5)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is AEYRJOLMMQXDRS-LLFMJMIXSA-N. The full InChI is InChI=1S/C35H53F3O/c1-22(2)7-6-8-23(3)28-15-16-29-26-13-14-30-27(21-24-9-11-25(12-10-24)35(36,37)38)32(39)18-20-34(30,5)31(26)17-19-33(28,29)4/h9-12,22-23,26-32,39H,6-8,13-21H2,1-5H3/t23-,26+,27+,28-,29+,30?,31+,32-,33-,34+/m1/s1.
What are the key properties of (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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 546.80 g/mol, XLogP of 9.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[[4-(trifluoromethyl)phenyl]methyl]-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 67882817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).