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

• ChemBase ID: 108522
• Molecular Formular: C33H56O2
• Molecular Mass: 484.79654
• Monoisotopic Mass: 484.42803103
• SMILES: CCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3
• InChIKey: FPBODWXATDKICU-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 hexanoate
• 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 hexanoate
• Synonyms: CHOLESTERYL CAPROATE

Database IDs

• CAS Number: 1062-96-0
• PubChem SID: 162088906
• PubChem CID: 4064452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.588256
• LogD (pH = 7.4): 9.588256
• Log P: 9.588256
• Molar Refractivity: 148.1979 cm^3
• Polarizability: 59.16269 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207685

MP Biomedicals Rare Chemical collection