3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H39F3O4 — CID 164603892

About 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 164603892) has the molecular formula C31H39F3O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 164603892
• Molecular Formula: C31H39F3O4
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.28
• IUPAC Name: 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: C#CC(F)F.CF.COCCOc1ccccc1C1CC2(C)C(O)CCC2C2CCC3=CC(=O)CCC3=C12
• InChI: InChI=1S/C27H34O4.C3H2F2.CH3F/c1-27-16-22(20-5-3-4-6-24(20)31-14-13-30-2)26-19-10-8-18(28)15-17(19)7-9-21(26)23(27)11-12-25(27)29;1-2-3(4)5;1-2/h3-6,15,21-23,25,29H,7-14,16H2,1-2H3;1,3H;1H3
• InChIKey: BESYAEOJIDVZCT-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 164603892) is 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC(F)F.CF.COCCOc1ccccc1C1CC2(C)C(O)CCC2C2CCC3=CC(=O)CCC3=C12.

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

The InChIKey is BESYAEOJIDVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4.C3H2F2.CH3F/c1-27-16-22(20-5-3-4-6-24(20)31-14-13-30-2)26-19-10-8-18(28)15-17(19)7-9-21(26)23(27)11-12-25(27)29;1-2-3(4)5;1-2/h3-6,15,21-23,25,29H,7-14,16H2,1-2H3;1,3H;1H3.

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

3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 532.64 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 164603892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).