(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H38F2O — CID 144728545

About (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 144728545) has the molecular formula C24H38F2O and a molecular weight of 380.56 g/mol. Its IUPAC name is (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 144728545
• Molecular Formula: C24H38F2O
• Molecular Weight: 380.56 g/mol
• Exact Mass: 380.29
• IUPAC Name: (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCC(F)(F)CCC1CC[C@H]2C3CC=C4CC(O)CCC4(C)C3CC[C@]12C
• InChI: InChI=1S/C24H38F2O/c1-4-24(25,26)14-9-16-6-8-20-19-7-5-17-15-18(27)10-12-23(17,3)21(19)11-13-22(16,20)2/h5,16,18-21,27H,4,6-15H2,1-3H3/t16?,18?,19?,20-,21?,22+,23?/m0/s1
• InChIKey: NTORFSCOQSEKLP-NGTHKKJHSA-N
• XLogP: 6.75
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 144728545) is (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(F)(F)CCC1CC[C@H]2C3CC=C4CC(O)CCC4(C)C3CC[C@]12C.

What is the InChIKey of (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is NTORFSCOQSEKLP-NGTHKKJHSA-N. The full InChI is InChI=1S/C24H38F2O/c1-4-24(25,26)14-9-16-6-8-20-19-7-5-17-15-18(27)10-12-23(17,3)21(19)11-13-22(16,20)2/h5,16,18-21,27H,4,6-15H2,1-3H3/t16?,18?,19?,20-,21?,22+,23?/m0/s1.

What are the key properties of (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 380.56 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,14S)-17-(3,3-difluoropentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 144728545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).