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

• ChemBase ID: 108559
• Molecular Formular: C28H46O2
• Molecular Mass: 414.66364
• Monoisotopic Mass: 414.34978071
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC=O
• Canonical SMILES: O=COC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C28H46O2/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(30-18-29)13-15-27(21,4)26(23)14-16-28(24,25)5/h9,18-20,22-26H,6-8,10-17H2,1-5H3
• InChIKey: YEYCQJVCAMFWCO-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 formate
• 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 formate
• Synonyms: CHOLESTERYL FORMATE

Database IDs

• CAS Number: 4351-55-7
• PubChem SID: 162095504
• PubChem CID: 521143

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.505316
• LogD (pH = 7.4): 7.505316
• Log P: 7.505316
• Molar Refractivity: 125.2775 cm^3
• Polarizability: 49.934696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207859

MP Biomedicals Rare Chemical collection