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

• ChemBase ID: 102869
• Molecular Formular: C44H78O2
• Molecular Mass: 639.08892
• Monoisotopic Mass: 638.60018174
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3
• InChIKey: PPQNZVDOBYGOLY-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 heptadecanoate
• 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 heptadecanoate
• Synonyms: Cholesteryl dodecanoate; CHOLESTERYL LAURATE; CHOLESTERYL HEPTADECANOATE

Database IDs

• CAS Number: 1908-11-8; 24365-37-5
• EC Number: 217-613-6
• PubChem SID: 162090561
• PubChem CID: 541277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.478512
• LogD (pH = 7.4): 14.478512
• Log P: 14.478512
• Molar Refractivity: 198.8089 cm^3
• Polarizability: 79.469955 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02190331

Crystalline

MP Biomedicals - 02104833

Crystalline