2-[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]-4-nonylphenyl hydrogen carbonate

• ChemBase ID: 106151
• Molecular Formular: C43H68O3
• Molecular Mass: 632.99822
• Monoisotopic Mass: 632.51684604
• SMILES: CCCCCCCCCc1ccc(OC(=O)O)c(c1)C1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCc1ccc(c(c1)C1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)OC(=O)O
• InChI: InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-17-32-18-23-40(46-41(44)45)36(28-32)33-24-26-42(5)34(29-33)19-20-35-38-22-21-37(31(4)16-14-15-30(2)3)43(38,6)27-25-39(35)42/h18-19,23,28,30-31,33,35,37-39H,7-17,20-22,24-27,29H2,1-6H3,(H,44,45)
• InChIKey: KUXNVSCEYRWPSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]-4-nonylphenyl hydrogen carbonate
• IUPAC Traditional name: 2-[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]-4-nonylphenyl hydrogen carbonate
• Synonyms: CHOLESTERYL P-NONYLPHENYL CARBONATE

Database IDs

• CAS Number: 60474-62-6
• PubChem SID: 162094233
• PubChem CID: 44134630

CALCULATED PROPERTIES

• Acid pKa: 6.280735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 14.004502
• LogD (pH = 7.4): 12.921673
• Log P: 14.071059
• Molar Refractivity: 193.4267 cm^3
• Polarizability: 76.38838 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02199552

Clear to slightly yellow highly viscous liquid.
Cholesteric liquid crystals.