(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate

C36H60O2 — CID 3833408

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

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate (PubChem CID 3833408) has the molecular formula C36H60O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate.

Molecular Properties

• Compound Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate
• PubChem CID: 3833408
• Molecular Formula: C36H60O2
• Molecular Weight: 524.87 g/mol
• Exact Mass: 524.46
• IUPAC Name: (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate
• SMILES: CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)CCC5CCCCC5)CCC4(C)C3CCC12C
• InChI: InChI=1S/C36H60O2/c1-4-5-6-7-8-12-15-28-18-20-32-31-19-17-29-26-30(38-34(37)21-16-27-13-10-9-11-14-27)22-24-36(29,3)33(31)23-25-35(28,32)2/h17,27-28,30-33H,4-16,18-26H2,1-3H3
• InChIKey: WXDLBYTWLXNNTA-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.87
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate (CID 3833408) is (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate.

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

The canonical SMILES for (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate is CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)CCC5CCCCC5)CCC4(C)C3CCC12C.

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

The InChIKey is WXDLBYTWLXNNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O2/c1-4-5-6-7-8-12-15-28-18-20-32-31-19-17-29-26-30(38-34(37)21-16-27-13-10-9-11-14-27)22-24-36(29,3)33(31)23-25-35(28,32)2/h17,27-28,30-33H,4-16,18-26H2,1-3H3.

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

(10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate has a molecular weight of 524.87 g/mol, XLogP of 10.59, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-cyclohexylpropanoate is sourced from PubChem (CID 3833408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).