11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline

C35H39F2NO2 — CID 145342537

About 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline

11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline (PubChem CID 145342537) has the molecular formula C35H39F2NO2 and a molecular weight of 543.70 g/mol. Its IUPAC name is 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline
• PubChem CID: 145342537
• Molecular Formula: C35H39F2NO2
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.29
• IUPAC Name: 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline
• SMILES: C#Cc1ccc(N(C)C)cc1.Cc1c(F)cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F
• InChI: InChI=1S/C25H28F2O2.C10H11N/c1-13-21(26)10-15(11-22(13)27)19-12-25(2)20(7-8-23(25)29)18-5-3-14-9-16(28)4-6-17(14)24(18)19;1-4-9-5-7-10(8-6-9)11(2)3/h9-11,18-20,23,29H,3-8,12H2,1-2H3;1,5-8H,2-3H3
• InChIKey: LIBQLZOHQPILQO-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	7.27
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-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline?

The IUPAC name of 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline (CID 145342537) is 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline.

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

The canonical SMILES for 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline is C#Cc1ccc(N(C)C)cc1.Cc1c(F)cc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1F.

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

The InChIKey is LIBQLZOHQPILQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2O2.C10H11N/c1-13-21(26)10-15(11-22(13)27)19-12-25(2)20(7-8-23(25)29)18-5-3-14-9-16(28)4-6-17(14)24(18)19;1-4-9-5-7-10(8-6-9)11(2)3/h9-11,18-20,23,29H,3-8,12H2,1-2H3;1,5-8H,2-3H3.

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

11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline has a molecular weight of 543.70 g/mol, XLogP of 7.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-difluoro-4-methylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;4-ethynyl-N,N-dimethylaniline is sourced from PubChem (CID 145342537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).