5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile

C30H33F2NO2 — CID 164603890

About 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile

5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile (PubChem CID 164603890) has the molecular formula C30H33F2NO2 and a molecular weight of 477.60 g/mol. Its IUPAC name is 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile
• PubChem CID: 164603890
• Molecular Formula: C30H33F2NO2
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.25
• IUPAC Name: 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile
• SMILES: C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(c3ccc(C)c(C#N)c3)CC21C
• InChI: InChI=1S/C30H33F2NO2/c1-5-30(31,32)29(35)13-11-25-23-9-8-21-15-22(34)10-12-27(21,3)26(23)24(16-28(25,29)4)19-7-6-18(2)20(14-19)17-33/h1,6-7,14-15,23-26,35H,8-13,16H2,2-4H3/t23?,24?,25?,26?,27?,28?,29-/m0/s1
• InChIKey: QUKJFNACDRCPAZ-SOPDCPGASA-N
• XLogP: 6.09
• TPSA: 61.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	6.09
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 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile?

The IUPAC name of 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile (CID 164603890) is 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile.

What is the SMILES notation for 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile?

The canonical SMILES for 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile is C#CC(F)(F)[C@]1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(c3ccc(C)c(C#N)c3)CC21C.

What is the InChIKey of 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile?

The InChIKey is QUKJFNACDRCPAZ-SOPDCPGASA-N. The full InChI is InChI=1S/C30H33F2NO2/c1-5-30(31,32)29(35)13-11-25-23-9-8-21-15-22(34)10-12-27(21,3)26(23)24(16-28(25,29)4)19-7-6-18(2)20(14-19)17-33/h1,6-7,14-15,23-26,35H,8-13,16H2,2-4H3/t23?,24?,25?,26?,27?,28?,29-/m0/s1.

What are the key properties of 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile?

5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile has a molecular weight of 477.60 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(11S,17S)-17-(1,1-difluoroprop-2-ynyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-11-yl]-2-methylbenzonitrile is sourced from PubChem (CID 164603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).