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

C35H37F2NO2 — CID 129304739

IUPAC(8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)c(-c4ccncc4)cc3F)C[C@@]21C
InChIInChI=1S/C35H37F2NO2/c1-33(2,3)13-14-35(40)12-9-29-25-7-5-22-17-23(39)6-8-24(22)32(25)28(20-34(29,35)4)27-19-30(36)26(18-31(27)37)21-10-15-38-16-11-21/h10-11,15-19,25,28-29,40H,5-9,12,20H2,1-4H3/t25-,28+,29-,34-,35+/m0/s1
InChIKeyHRQCIUXMWJYZTI-ABVRAQGGSA-N
MW541.68 g/mol
LogP7.71
Rot. Bonds2

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

(8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304739) has the molecular formula C35H37F2NO2 and a molecular weight of 541.68 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304739
Molecular FormulaC35H37F2NO2
Molecular Weight541.68 g/mol
Exact Mass541.28
IUPAC Name(8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)c(-c4ccncc4)cc3F)C[C@@]21C
InChIInChI=1S/C35H37F2NO2/c1-33(2,3)13-14-35(40)12-9-29-25-7-5-22-17-23(39)6-8-24(22)32(25)28(20-34(29,35)4)27-19-30(36)26(18-31(27)37)21-10-15-38-16-11-21/h10-11,15-19,25,28-29,40H,5-9,12,20H2,1-4H3/t25-,28+,29-,34-,35+/m0/s1
InChIKeyHRQCIUXMWJYZTI-ABVRAQGGSA-N
XLogP7.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-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,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304739) is (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3cc(F)c(-c4ccncc4)cc3F)C[C@@]21C.
What is the InChIKey of (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is HRQCIUXMWJYZTI-ABVRAQGGSA-N. The full InChI is InChI=1S/C35H37F2NO2/c1-33(2,3)13-14-35(40)12-9-29-25-7-5-22-17-23(39)6-8-24(22)32(25)28(20-34(29,35)4)27-19-30(36)26(18-31(27)37)21-10-15-38-16-11-21/h10-11,15-19,25,28-29,40H,5-9,12,20H2,1-4H3/t25-,28+,29-,34-,35+/m0/s1.
What are the key properties of (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 541.68 g/mol, XLogP of 7.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,13S,14S,17S)-11-(2,5-difluoro-4-pyridin-4-ylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).