(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

C28H45F3O3 — CID 162663790

IUPAC(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@]3(O)C(F)(F)F
InChIInChI=1S/C28H45F3O3/c1-17(7-6-12-24(2,3)33)20-8-9-21-23-22(11-14-26(20,21)5)25(4)13-10-19(32)15-18(25)16-27(23,34)28(29,30)31/h16-17,19-23,32-34H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeySKKRJIZEQTTZMZ-SGYUKASKSA-N
MW486.66 g/mol
LogP6.41
Rot. Bonds5

About (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol

(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 162663790) has the molecular formula C28H45F3O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
PubChem CID162663790
Molecular FormulaC28H45F3O3
Molecular Weight486.66 g/mol
Exact Mass486.33
IUPAC Name(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@]3(O)C(F)(F)F
InChIInChI=1S/C28H45F3O3/c1-17(7-6-12-24(2,3)33)20-8-9-21-23-22(11-14-26(20,21)5)25(4)13-10-19(32)15-18(25)16-27(23,34)28(29,30)31/h16-17,19-23,32-34H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,25+,26-,27-/m1/s1
InChIKeySKKRJIZEQTTZMZ-SGYUKASKSA-N
XLogP6.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol 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 (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol (CID 162663790) is (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@]3(O)C(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is SKKRJIZEQTTZMZ-SGYUKASKSA-N. The full InChI is InChI=1S/C28H45F3O3/c1-17(7-6-12-24(2,3)33)20-8-9-21-23-22(11-14-26(20,21)5)25(4)13-10-19(32)15-18(25)16-27(23,34)28(29,30)31/h16-17,19-23,32-34H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23+,25+,26-,27-/m1/s1.
What are the key properties of (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol?
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 486.66 g/mol, XLogP of 6.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-7-(trifluoromethyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 162663790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).