(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C28H27F5O2 — CID 129304744

IUPAC(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C28H27F5O2/c1-15-23(29)12-17(13-24(15)30)21-14-26(2)22(7-8-27(26,35)9-10-28(31,32)33)20-5-3-16-11-18(34)4-6-19(16)25(20)21/h11-13,20-22,35H,3-8,14H2,1-2H3/t20-,21+,22-,26-,27+/m0/s1
InChIKeyLBAPKQFJOQUWAM-KDPBODAISA-N
MW490.51 g/mol
LogP6.47
Rot. Bonds1

About (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304744) has the molecular formula C28H27F5O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304744
Molecular FormulaC28H27F5O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C28H27F5O2/c1-15-23(29)12-17(13-24(15)30)21-14-26(2)22(7-8-27(26,35)9-10-28(31,32)33)20-5-3-16-11-18(34)4-6-19(16)25(20)21/h11-13,20-22,35H,3-8,14H2,1-2H3/t20-,21+,22-,26-,27+/m0/s1
InChIKeyLBAPKQFJOQUWAM-KDPBODAISA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304744) is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-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)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is Cc1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LBAPKQFJOQUWAM-KDPBODAISA-N. The full InChI is InChI=1S/C28H27F5O2/c1-15-23(29)12-17(13-24(15)30)21-14-26(2)22(7-8-27(26,35)9-10-28(31,32)33)20-5-3-16-11-18(34)4-6-19(16)25(20)21/h11-13,20-22,35H,3-8,14H2,1-2H3/t20-,21+,22-,26-,27+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 490.51 g/mol, XLogP of 6.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).