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

• ChemBase ID: 102862
• Molecular Formular: C34H50O2
• Molecular Mass: 490.7596
• Monoisotopic Mass: 490.38108084
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)c1ccccc1
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3
• InChIKey: UVZUFUGNHDDLRQ-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 benzoate
• 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 benzoate
• Synonyms: CHOLESTERYL BENZOATE

Database IDs

• CAS Number: 604-32-0
• EC Number: 210-064-3
• PubChem SID: 162090210
• PubChem CID: 11785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.608189
• LogD (pH = 7.4): 9.608189
• Log P: 9.608189
• Molar Refractivity: 150.43849 cm^3
• Polarizability: 59.5323 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥99%

DETAILS

MP Biomedicals - 02104774

White crystals
Purity: 99+%
Cholesteric liquid crystal.