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

C34H34F2O4S — CID 129304752

IUPAC(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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#Cc3ccc(S(C)(=O)=O)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-33(2)29(27-10-6-22-16-24(37)7-11-26(22)32(27)28)13-15-34(33,38)14-12-21-4-8-25(9-5-21)41(3,39)40/h4-5,8-9,16-18,27-29,38H,6-7,10-11,13,15,19H2,1-3H3/t27-,28+,29-,33-,34-/m0/s1
InChIKeyMBCJSSKSJNOYLV-BDOGIOJZSA-N
MW576.71 g/mol
LogP6.36
Rot. Bonds2

About (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304752) has the molecular formula C34H34F2O4S and a molecular weight of 576.71 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304752
Molecular FormulaC34H34F2O4S
Molecular Weight576.71 g/mol
Exact Mass576.21
IUPAC Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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#Cc3ccc(S(C)(=O)=O)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-33(2)29(27-10-6-22-16-24(37)7-11-26(22)32(27)28)13-15-34(33,38)14-12-21-4-8-25(9-5-21)41(3,39)40/h4-5,8-9,16-18,27-29,38H,6-7,10-11,13,15,19H2,1-3H3/t27-,28+,29-,33-,34-/m0/s1
InChIKeyMBCJSSKSJNOYLV-BDOGIOJZSA-N
XLogP6.36
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304752) is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-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#Cc3ccc(S(C)(=O)=O)cc3)[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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is MBCJSSKSJNOYLV-BDOGIOJZSA-N. The full InChI is InChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-33(2)29(27-10-6-22-16-24(37)7-11-26(22)32(27)28)13-15-34(33,38)14-12-21-4-8-25(9-5-21)41(3,39)40/h4-5,8-9,16-18,27-29,38H,6-7,10-11,13,15,19H2,1-3H3/t27-,28+,29-,33-,34-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-[2-(4-methylsulfonylphenyl)ethynyl]-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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 576.71 g/mol, XLogP of 6.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(4-methylsulfonylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).