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

C29H32F2O2 — CID 145342474

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

11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane (PubChem CID 145342474) has the molecular formula C29H32F2O2 and a molecular weight of 450.57 g/mol. Its IUPAC name is 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane.

Molecular Properties

• Compound Name: 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane
• PubChem CID: 145342474
• Molecular Formula: C29H32F2O2
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.24
• IUPAC Name: 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane
• SMILES: C#CC1CC1.CC12CC(c3cc(F)cc(F)c3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
• InChI: InChI=1S/C24H26F2O2.C5H6/c1-24-12-20(14-8-15(25)11-16(26)9-14)23-18-5-3-17(27)10-13(18)2-4-19(23)21(24)6-7-22(24)28;1-2-5-3-4-5/h8-11,19-22,28H,2-7,12H2,1H3;1,5H,3-4H2
• InChIKey: VNCQGVSRCSGWIK-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	6.25
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-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane?

The IUPAC name of 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane (CID 145342474) is 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane.

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

The canonical SMILES for 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane is C#CC1CC1.CC12CC(c3cc(F)cc(F)c3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.

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

The InChIKey is VNCQGVSRCSGWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O2.C5H6/c1-24-12-20(14-8-15(25)11-16(26)9-14)23-18-5-3-17(27)10-13(18)2-4-19(23)21(24)6-7-22(24)28;1-2-5-3-4-5/h8-11,19-22,28H,2-7,12H2,1H3;1,5H,3-4H2.

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

11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane has a molecular weight of 450.57 g/mol, XLogP of 6.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethynylcyclopropane is sourced from PubChem (CID 145342474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).