11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne

C32H41F2NO2 — CID 145342557

About 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne

11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne (PubChem CID 145342557) has the molecular formula C32H41F2NO2 and a molecular weight of 509.68 g/mol. Its IUPAC name is 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne.

Molecular Properties

• Compound Name: 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
• PubChem CID: 145342557
• Molecular Formula: C32H41F2NO2
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.31
• IUPAC Name: 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
• SMILES: C#CC(C)(C)C.CN(C)c1c(F)cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F
• InChI: InChI=1S/C26H31F2NO2.C6H10/c1-26-13-19(15-11-21(27)25(29(2)3)22(28)12-15)24-17-7-5-16(30)10-14(17)4-6-18(24)20(26)8-9-23(26)31;1-5-6(2,3)4/h10-12,18-20,23,31H,4-9,13H2,1-3H3;1H,2-4H3
• InChIKey: VLZVFZPYUFVCKO-UHFFFAOYSA-N
• XLogP: 6.96
• 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	509.68
LogP ≤ 5	6.96
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 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne?

The IUPAC name of 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne (CID 145342557) is 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne.

What is the SMILES notation for 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne?

The canonical SMILES for 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne is C#CC(C)(C)C.CN(C)c1c(F)cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F.

What is the InChIKey of 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne?

The InChIKey is VLZVFZPYUFVCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO2.C6H10/c1-26-13-19(15-11-21(27)25(29(2)3)22(28)12-15)24-17-7-5-16(30)10-14(17)4-6-18(24)20(26)8-9-23(26)31;1-5-6(2,3)4/h10-12,18-20,23,31H,4-9,13H2,1-3H3;1H,2-4H3.

What are the key properties of 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne?

11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne has a molecular weight of 509.68 g/mol, XLogP of 6.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne is sourced from PubChem (CID 145342557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).