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

• ChemBase ID: 102368
• Molecular Formular: C35H60O2
• Molecular Mass: 512.8497
• Monoisotopic Mass: 512.45933116
• SMILES: CCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3
• InChIKey: SKLBBRQPVZDTNM-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 octanoate
• 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 octanoate
• Synonyms: Cholesteryl n-octanoate; 5-cholesten-3β-ol-3-octanoate; 3β-Hydroxy-5-cholestene 3-octanoate; CHOLESTERYL CAPRYLATE

Database IDs

• CAS Number: 1182-42-9
• EC Number: 214-656-2
• PubChem SID: 162089587
• PubChem CID: 3647021

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.477393
• LogD (pH = 7.4): 10.477393
• Log P: 10.477393
• Molar Refractivity: 157.3999 cm^3
• Polarizability: 62.854454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 90%

DETAILS

MP Biomedicals - 02101374

Crystalline
Purity: 90%