(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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

C26H41F3O2 — CID 171642749

IUPAC(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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=C\[C@@H](O)[C@@H](C)[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/C26H41F3O2/c1-5-6-22(30)16(2)19-9-10-20-18-8-7-17-15-25(31,26(27,28)29)14-13-23(17,3)21(18)11-12-24(19,20)4/h5-6,16-22,30-31H,7-15H2,1-4H3/b6-5-/t16-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1
InChIKeyJUJKGYDVBHVVTJ-POMILVGZSA-N
MW442.61 g/mol
LogP6.51
Rot. Bonds3

About (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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

(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 171642749) has the molecular formula C26H41F3O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 CID171642749
Molecular FormulaC26H41F3O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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=C\[C@@H](O)[C@@H](C)[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/C26H41F3O2/c1-5-6-22(30)16(2)19-9-10-20-18-8-7-17-15-25(31,26(27,28)29)14-13-23(17,3)21(18)11-12-24(19,20)4/h5-6,16-22,30-31H,7-15H2,1-4H3/b6-5-/t16-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1
InChIKeyJUJKGYDVBHVVTJ-POMILVGZSA-N
XLogP6.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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

(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
(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
(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
(1S,3R,4S)-4-[(3S,5S,9S,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]-1-phenylpentane-1,3-diol
CID 163584333
(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,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]-1-phenylpentane-1,3-diol
CID 134455049
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
(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
3-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,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]butan-2-yl]oxy-3-oxopropanoic acid
CID 178033642
(3S,5R,8R,9S,10S,14S,17R)-3,10,13-trimethyl-17-[(2S,3R)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167251362
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 171642749) is (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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=C\[C@@H](O)[C@@H](C)[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 (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 JUJKGYDVBHVVTJ-POMILVGZSA-N. The full InChI is InChI=1S/C26H41F3O2/c1-5-6-22(30)16(2)19-9-10-20-18-8-7-17-15-25(31,26(27,28)29)14-13-23(17,3)21(18)11-12-24(19,20)4/h5-6,16-22,30-31H,7-15H2,1-4H3/b6-5-/t16-,17+,18-,19+,20-,21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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?
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 442.61 g/mol, XLogP of 6.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(Z,2S,3R)-3-hydroxyhex-4-en-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 171642749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).