(8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C20H26ClF3O — CID 57113006

About (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57113006) has the molecular formula C20H26ClF3O and a molecular weight of 374.87 g/mol. Its IUPAC name is (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 57113006
• Molecular Formula: C20H26ClF3O
• Molecular Weight: 374.87 g/mol
• Exact Mass: 374.16
• IUPAC Name: (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CC[C@]3(Cl)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2(F)C(F)F
• InChI: InChI=1S/C20H26ClF3O/c1-17-7-5-13(25)11-12(17)3-4-15-14-6-8-20(24,16(22)23)18(14,2)9-10-19(15,17)21/h11,14-16H,3-10H2,1-2H3/t14-,15-,17-,18-,19-,20?/m0/s1
• InChIKey: BCIIYAZEWANBGP-GHHZOLNYSA-N
• XLogP: 5.85
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.87
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 57113006) is (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CC[C@]3(Cl)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2(F)C(F)F.

What is the InChIKey of (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BCIIYAZEWANBGP-GHHZOLNYSA-N. The full InChI is InChI=1S/C20H26ClF3O/c1-17-7-5-13(25)11-12(17)3-4-15-14-6-8-20(24,16(22)23)18(14,2)9-10-19(15,17)21/h11,14-16H,3-10H2,1-2H3/t14-,15-,17-,18-,19-,20?/m0/s1.

What are the key properties of (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.87 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S,13S,14S)-9-chloro-17-(difluoromethyl)-17-fluoro-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57113006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).