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

C35H37F2NO2 — CID 129304854

IUPAC(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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(N(C)C)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C35H37F2NO2/c1-21-31(36)18-24(19-32(21)37)29-20-34(2)30(28-11-7-23-17-26(39)10-12-27(23)33(28)29)14-16-35(34,40)15-13-22-5-8-25(9-6-22)38(3)4/h5-6,8-9,17-19,28-30,40H,7,10-12,14,16,20H2,1-4H3/t28-,29+,30-,34-,35-/m0/s1
InChIKeyLPWPPCKPSBTBNI-CTBBFHLNSA-N
MW541.68 g/mol
LogP7.02
Rot. Bonds2

About (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304854) has the molecular formula C35H37F2NO2 and a molecular weight of 541.68 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID129304854
Molecular FormulaC35H37F2NO2
Molecular Weight541.68 g/mol
Exact Mass541.28
IUPAC Name(8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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(N(C)C)cc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C35H37F2NO2/c1-21-31(36)18-24(19-32(21)37)29-20-34(2)30(28-11-7-23-17-26(39)10-12-27(23)33(28)29)14-16-35(34,40)15-13-22-5-8-25(9-6-22)38(3)4/h5-6,8-9,17-19,28-30,40H,7,10-12,14,16,20H2,1-4H3/t28-,29+,30-,34-,35-/m0/s1
InChIKeyLPWPPCKPSBTBNI-CTBBFHLNSA-N
XLogP7.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,11S,13S,14S,17S)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-11-(2-fluorophenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67726307
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-methylsulfinylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57250788
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[2-(4-pyrrolidin-1-ylphenyl)ethynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 57287719
(8R,11S,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 139025155
(13R,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11743390
(8S,11S,13R,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6604445
(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129307029
11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline
CID 145342537
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-(2-pyridin-2-ylethynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 129304725
(8S,11R,13S,14S,17S)-11-[4-(dimethylamino)-3-fluorophenyl]-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 129304732
(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,6-difluorophenyl]-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 129304842
(1S,3aR,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-[2-(4-methylphenyl)ethynyl]-3,3a,3b,5,8,9,10,11-octahydro-2H-indeno[4,5-c]isochromen-7-one;sulfane
CID 160938048

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304854) is (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-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,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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(N(C)C)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-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LPWPPCKPSBTBNI-CTBBFHLNSA-N. The full InChI is InChI=1S/C35H37F2NO2/c1-21-31(36)18-24(19-32(21)37)29-20-34(2)30(28-11-7-23-17-26(39)10-12-27(23)33(28)29)14-16-35(34,40)15-13-22-5-8-25(9-6-22)38(3)4/h5-6,8-9,17-19,28-30,40H,7,10-12,14,16,20H2,1-4H3/t28-,29+,30-,34-,35-/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-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-[2-[4-(dimethylamino)phenyl]ethynyl]-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 7.02, 2 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)-11-(3,5-difluoro-4-methylphenyl)-17-[2-[4-(dimethylamino)phenyl]ethynyl]-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).