(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H47F3O — CID 170249359

About (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 170249359) has the molecular formula C28H47F3O and a molecular weight of 456.68 g/mol. Its IUPAC name is (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 170249359
• Molecular Formula: C28H47F3O
• Molecular Weight: 456.68 g/mol
• Exact Mass: 456.36
• IUPAC Name: (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC(C)(C)CCCCC1CCC2C3CCC4C[C@](O)(C(F)(F)F)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H47F3O/c1-24(2,3)14-7-6-8-19-10-12-22-21-11-9-20-18-27(32,28(29,30)31)17-16-26(20,5)23(21)13-15-25(19,22)4/h19-23,32H,6-18H2,1-5H3/t19?,20?,21?,22?,23?,25?,26?,27-/m0/s1
• InChIKey: YAFZDVBRTKBYGS-ZFPFLEESSA-N
• XLogP: 8.55
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.68
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 170249359) is (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(C)CCCCC1CCC2C3CCC4C[C@](O)(C(F)(F)F)CCC4(C)C3CCC12C.

What is the InChIKey of (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is YAFZDVBRTKBYGS-ZFPFLEESSA-N. The full InChI is InChI=1S/C28H47F3O/c1-24(2,3)14-7-6-8-19-10-12-22-21-11-9-20-18-27(32,28(29,30)31)17-16-26(20,5)23(21)13-15-25(19,22)4/h19-23,32H,6-18H2,1-5H3/t19?,20?,21?,22?,23?,25?,26?,27-/m0/s1.

What are the key properties of (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?

(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 456.68 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170249359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).