11-(2,5-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

C30H36F2O2 — CID 145342572

About 11-(2,5-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-(2,5-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 145342572) has the molecular formula C30H36F2O2 and a molecular weight of 466.61 g/mol. Its IUPAC name is 11-(2,5-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-(2,5-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: 145342572
• Molecular Formula: C30H36F2O2
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.27
• IUPAC Name: 11-(2,5-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.CC12CC(c3cc(F)ccc3F)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C24H26F2O2.C6H10/c1-24-12-19(18-11-14(25)3-8-21(18)26)23-16-6-4-15(27)10-13(16)2-5-17(23)20(24)7-9-22(24)28;1-5-6(2,3)4/h3,8,10-11,17,19-20,22,28H,2,4-7,9,12H2,1H3;1H,2-4H3
• InChIKey: VFHDVGYIVUKKGM-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(2,5-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-(2,5-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 145342572) is 11-(2,5-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-(2,5-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-(2,5-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.CC12CC(c3cc(F)ccc3F)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

What is the InChIKey of 11-(2,5-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 VFHDVGYIVUKKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O2.C6H10/c1-24-12-19(18-11-14(25)3-8-21(18)26)23-16-6-4-15(27)10-13(16)2-5-17(23)20(24)7-9-22(24)28;1-5-6(2,3)4/h3,8,10-11,17,19-20,22,28H,2,4-7,9,12H2,1H3;1H,2-4H3.

What are the key properties of 11-(2,5-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-(2,5-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 466.61 g/mol, XLogP of 6.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2,5-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 145342572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).