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

• ChemBase ID: 108037
• Molecular Formular: C35H50O4
• Molecular Mass: 534.7691
• Monoisotopic Mass: 534.37091008
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(CC[C@]4(C)C3CC[C@]12C)OC(=O)c1ccccc1C(=O)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)c1ccccc1C(=O)O)C)C
• InChI: InChI=1S/C35H50O4/c1-22(2)9-8-10-23(3)29-15-16-30-28-14-13-24-21-25(17-19-34(24,4)31(28)18-20-35(29,30)5)39-33(38)27-12-7-6-11-26(27)32(36)37/h6-7,11-13,22-23,25,28-31H,8-10,14-21H2,1-5H3,(H,36,37)/t23-,25?,28?,29-,30?,31?,34+,35-/m1/s1
• InChIKey: DNRPYEJJPBQNQB-XQTCYUQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({[(2R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}carbonyl)benzoic acid
• Synonyms: CHOLESTERYL HYDROGEN PHTHALATE

Database IDs

• CAS Number: 6732-01-0
• PubChem SID: 162093561
• PubChem CID: 25001157

CALCULATED PROPERTIES

• Acid pKa: 3.083753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.880099
• LogD (pH = 7.4): 5.8020077
• Log P: 9.265772
• Molar Refractivity: 157.6947 cm^3
• Polarizability: 61.80642 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205836

MP Biomedicals Rare Chemical collection