(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

C32H40FNO2 — CID 129304732

IUPAC(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
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C32H40FNO2/c1-30(2,3)15-16-32(36)14-13-26-24-10-7-20-17-22(35)9-11-23(20)29(24)25(19-31(26,32)4)21-8-12-28(34(5)6)27(33)18-21/h8,12,17-18,24-26,36H,7,9-11,13-14,19H2,1-6H3/t24-,25+,26-,31-,32+/m0/s1
InChIKeyJHGKXRFVNJWDOZ-IOYPLIDVSA-N
MW489.68 g/mol
LogP6.57
Rot. Bonds2

About (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

(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 (PubChem CID 129304732) has the molecular formula C32H40FNO2 and a molecular weight of 489.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129304732
Molecular FormulaC32H40FNO2
Molecular Weight489.68 g/mol
Exact Mass489.30
IUPAC Name(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
SMILESCN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIInChI=1S/C32H40FNO2/c1-30(2,3)15-16-32(36)14-13-26-24-10-7-20-17-22(35)9-11-23(20)29(24)25(19-31(26,32)4)21-8-12-28(34(5)6)27(33)18-21/h8,12,17-18,24-26,36H,7,9-11,13-14,19H2,1-6H3/t24-,25+,26-,31-,32+/m0/s1
InChIKeyJHGKXRFVNJWDOZ-IOYPLIDVSA-N
XLogP6.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 56.57
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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F.
What is the InChIKey of (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?
The InChIKey is JHGKXRFVNJWDOZ-IOYPLIDVSA-N. The full InChI is InChI=1S/C32H40FNO2/c1-30(2,3)15-16-32(36)14-13-26-24-10-7-20-17-22(35)9-11-23(20)29(24)25(19-31(26,32)4)21-8-12-28(34(5)6)27(33)18-21/h8,12,17-18,24-26,36H,7,9-11,13-14,19H2,1-6H3/t24-,25+,26-,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.68 g/mol, XLogP of 6.57, 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-[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 is sourced from PubChem (CID 129304732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).