13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C38H40F5NO3 — CID 123556419

About 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 123556419) has the molecular formula C38H40F5NO3 and a molecular weight of 653.73 g/mol. Its IUPAC name is 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 123556419
• Molecular Formula: C38H40F5NO3
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.29
• IUPAC Name: 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CC12CC(c3ccc(C(=O)N4CCC(c5ccccc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2OC(F)(F)C(F)(F)F
• InChI: InChI=1S/C38H40F5NO3/c1-36-22-31(25-7-9-26(10-8-25)35(46)44-19-17-24(18-20-44)23-5-3-2-4-6-23)34-29-14-12-28(45)21-27(29)11-13-30(34)32(36)15-16-33(36)47-38(42,43)37(39,40)41/h2-10,21,24,30-33H,11-20,22H2,1H3
• InChIKey: GAHGXVMKSAIDFR-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 123556419) is 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CC(c3ccc(C(=O)N4CCC(c5ccccc5)CC4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2OC(F)(F)C(F)(F)F.

What is the InChIKey of 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is GAHGXVMKSAIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F5NO3/c1-36-22-31(25-7-9-26(10-8-25)35(46)44-19-17-24(18-20-44)23-5-3-2-4-6-23)34-29-14-12-28(45)21-27(29)11-13-30(34)32(36)15-16-33(36)47-38(42,43)37(39,40)41/h2-10,21,24,30-33H,11-20,22H2,1H3.

What are the key properties of 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?

13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 653.73 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-17-(1,1,2,2,2-pentafluoroethoxy)-11-[4-(4-phenylpiperidine-1-carbonyl)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123556419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).