(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C33H40F3NO2 — CID 129304703

IUPAC(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CC(F)(F)F)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H40F3NO2/c1-30(2,3)16-17-32(39)15-14-28-26-12-8-22-18-24(38)11-13-25(22)29(26)27(19-31(28,32)4)21-6-9-23(10-7-21)37(5)20-33(34,35)36/h6-7,9-10,18,26-28,39H,8,11-15,19-20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1
InChIKeyIMXFTCDIRRUVHH-SSKMXYOESA-N
MW539.68 g/mol
LogP7.37
Rot. Bonds3

About (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304703) has the molecular formula C33H40F3NO2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304703
Molecular FormulaC33H40F3NO2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCN(CC(F)(F)F)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C33H40F3NO2/c1-30(2,3)16-17-32(39)15-14-28-26-12-8-22-18-24(38)11-13-25(22)29(26)27(19-31(28,32)4)21-6-9-23(10-7-21)37(5)20-33(34,35)36/h6-7,9-10,18,26-28,39H,8,11-15,19-20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1
InChIKeyIMXFTCDIRRUVHH-SSKMXYOESA-N
XLogP7.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one 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 (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304703) is (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CN(CC(F)(F)F)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IMXFTCDIRRUVHH-SSKMXYOESA-N. The full InChI is InChI=1S/C33H40F3NO2/c1-30(2,3)16-17-32(39)15-14-28-26-12-8-22-18-24(38)11-13-25(22)29(26)27(19-31(28,32)4)21-6-9-23(10-7-21)37(5)20-33(34,35)36/h6-7,9-10,18,26-28,39H,8,11-15,19-20H2,1-5H3/t26-,27+,28-,31-,32+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 539.68 g/mol, XLogP of 7.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-11-[4-[methyl(2,2,2-trifluoroethyl)amino]phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).