17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane

C31H55F3O — CID 142332675

About 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane

17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane (PubChem CID 142332675) has the molecular formula C31H55F3O and a molecular weight of 500.77 g/mol. Its IUPAC name is 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane.

Molecular Properties

• Compound Name: 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane
• PubChem CID: 142332675
• Molecular Formula: C31H55F3O
• Molecular Weight: 500.77 g/mol
• Exact Mass: 500.42
• IUPAC Name: 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane
• SMILES: C.CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2CCCCC1CCCCC1.FC(F)F
• InChI: InChI=1S/C29H50O.CHF3.CH4/c1-28-19-17-27-25(14-12-23-20-24(30)16-18-29(23,27)2)26(28)15-13-22(28)11-7-6-10-21-8-4-3-5-9-21;2-1(3)4;/h21-27,30H,3-20H2,1-2H3;1H;1H4
• InChIKey: GKHKOSZQHXDQJN-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.77
LogP ≤ 5	9.96
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 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane?

The IUPAC name of 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane (CID 142332675) is 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane.

What is the SMILES notation for 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane?

The canonical SMILES for 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane is C.CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2CCCCC1CCCCC1.FC(F)F.

What is the InChIKey of 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane?

The InChIKey is GKHKOSZQHXDQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O.CHF3.CH4/c1-28-19-17-27-25(14-12-23-20-24(30)16-18-29(23,27)2)26(28)15-13-22(28)11-7-6-10-21-8-4-3-5-9-21;2-1(3)4;/h21-27,30H,3-20H2,1-2H3;1H;1H4.

What are the key properties of 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane?

17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane has a molecular weight of 500.77 g/mol, XLogP of 9.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-cyclohexylbutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;fluoroform;methane is sourced from PubChem (CID 142332675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).