(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C32H41F2NO2 — CID 166901213

About (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 166901213) has the molecular formula C32H41F2NO2 and a molecular weight of 509.68 g/mol. Its IUPAC name is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 166901213
• Molecular Formula: C32H41F2NO2
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.31
• IUPAC Name: (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
• 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/C32H41F2NO2/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/h11-12,17,20,23-25,36-37H,7-10,13-14,18H2,1-6H3/t20?,23-,24+,25-,31-,32+/m0/s1
• InChIKey: BTXSORVQBXHBRV-LVJGZTTNSA-N
• XLogP: 6.50
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
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)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 166901213) is (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol 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)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is BTXSORVQBXHBRV-LVJGZTTNSA-N. The full InChI is InChI=1S/C32H41F2NO2/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/h11-12,17,20,23-25,36-37H,7-10,13-14,18H2,1-6H3/t20?,23-,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)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?

(8S,11S,13S,14S,17S)-11-[4-(dimethylamino)-2,3-difluorophenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 509.68 g/mol, XLogP of 6.50, 2 rotatable bonds, 2 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)-13-methyl-2,3,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 166901213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).