1-(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 129286210

IUPAC1-(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(C2CC(=O)C=C3CCC4C(=C32)CCC2(C)C4CCC2(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-24(37)16-22-6-9-26-27(32(22)28)11-13-33(2)29(26)12-15-34(33,38)14-10-21-4-7-25(8-5-21)41(3,39)40/h4-5,7-8,16-18,26,28-29,38H,6,9,11-13,15,19H2,1-3H3
InChIKeyATMCJPSBCSWSPO-UHFFFAOYSA-N
MW576.71 g/mol
LogP6.36
Rot. Bonds2

About 1-(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

1-(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 129286210) has the molecular formula C34H34F2O4S and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-(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 Name1-(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 CID129286210
Molecular FormulaC34H34F2O4S
Molecular Weight576.71 g/mol
Exact Mass576.21
IUPAC Name1-(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(C2CC(=O)C=C3CCC4C(=C32)CCC2(C)C4CCC2(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-24(37)16-22-6-9-26-27(32(22)28)11-13-33(2)29(26)12-15-34(33,38)14-10-21-4-7-25(8-5-21)41(3,39)40/h4-5,7-8,16-18,26,28-29,38H,6,9,11-13,15,19H2,1-3H3
InChIKeyATMCJPSBCSWSPO-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(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 1-(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 129286210) is 1-(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 1-(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 1-(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(C2CC(=O)C=C3CCC4C(=C32)CCC2(C)C4CCC2(O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of 1-(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 ATMCJPSBCSWSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2O4S/c1-20-30(35)17-23(18-31(20)36)28-19-24(37)16-22-6-9-26-27(32(22)28)11-13-33(2)29(26)12-15-34(33,38)14-10-21-4-7-25(8-5-21)41(3,39)40/h4-5,7-8,16-18,26,28-29,38H,6,9,11-13,15,19H2,1-3H3.
What are the key properties of 1-(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?
1-(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 1-(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 129286210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).