2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl nonanoate

• ChemBase ID: 102876
• Molecular Formular: C36H62O2
• Molecular Mass: 526.87628
• Monoisotopic Mass: 526.47498122
• SMILES: CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3
• InChIKey: WCLNGBQPTVENHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl nonanoate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl nonanoate
• Synonyms: Cholesteryl pelargonate; 3β-Hydroxy-5-cholestene 3-nonanoate; 5-Cholesten-3β-ol 3-nonanoate; CHOLESTERYL-17-NONANOATE

Database IDs

• CAS Number: 1182-66-7
• EC Number: 214-658-3
• PubChem SID: 162090300
• PubChem CID: 14448

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.921963
• LogD (pH = 7.4): 10.921963
• Log P: 10.921963
• Molar Refractivity: 162.0009 cm^3
• Polarizability: 64.70043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)