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

• ChemBase ID: 102369
• Molecular Formular: C45H80O2
• Molecular Mass: 653.1155
• Monoisotopic Mass: 652.6158318
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3
• InChIKey: XHRPOTDGOASDJS-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 octadecanoate
• 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 octadecanoate
• Synonyms: 5-Cholesten-3β-yl octadecanoate; CHOLESTERYL STEARATE

Database IDs

• CAS Number: 1184-05-0
• EC Number: 252-637-0
• PubChem SID: 162088091
• PubChem CID: 5013207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.92308
• LogD (pH = 7.4): 14.92308
• Log P: 14.92308
• Molar Refractivity: 203.4099 cm^3
• Polarizability: 81.316315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02101378

Crystalline
Purity: 99+%