(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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

C32H39F2NO2 — CID 129304851

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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 129304851) has the molecular formula C32H39F2NO2 and a molecular weight of 507.67 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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: 129304851
• Molecular Formula: C32H39F2NO2
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.29
• IUPAC Name: (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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
• SMILES: 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)c(F)c1F
• InChI: InChI=1S/C32H39F2NO2/c1-30(2,3)15-16-32(37)14-13-25-23-9-7-19-17-20(36)8-10-21(19)27(23)24(18-31(25,32)4)22-11-12-26(35(5)6)29(34)28(22)33/h11-12,17,23-25,37H,7-10,13-14,18H2,1-6H3/t23-,24+,25-,31-,32+/m0/s1
• InChIKey: BZSUPYHHCDYLIP-OQDUGVJASA-N
• XLogP: 6.71
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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 129304851) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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)c(F)c1F.

What is the InChIKey of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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 BZSUPYHHCDYLIP-OQDUGVJASA-N. The full InChI is InChI=1S/C32H39F2NO2/c1-30(2,3)15-16-32(37)14-13-25-23-9-7-19-17-20(36)8-10-21(19)27(23)24(18-31(25,32)4)22-11-12-26(35(5)6)29(34)28(22)33/h11-12,17,23-25,37H,7-10,13-14,18H2,1-6H3/t23-,24+,25-,31-,32+/m0/s1.

What are the key properties of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-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-[4-(dimethylamino)-2,3-difluorophenyl]-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 507.67 g/mol, XLogP of 6.71, 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-[4-(dimethylamino)-2,3-difluorophenyl]-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 129304851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).