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

• ChemBase ID: 102370
• Molecular Formular: C31H50O4
• Molecular Mass: 486.7263
• Monoisotopic Mass: 486.37091008
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCC(=O)O
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)CCC(=O)O)C)C
• InChI: InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)
• InChIKey: WLNARFZDISHUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-oxobutanoic acid
• Synonyms: Cholesteryl Hemisuccinate; 3β-Hydroxy-5-cholestene 3-hemisuccinate; 5-Cholesten-3β-ol 3-hemisuccinate; CHOLESTERYL HYDROGEN SUCCINATE

Database IDs

• CAS Number: 1510-20-9
• EC Number: 216-147-0
• PubChem SID: 162088092
• PubChem CID: 500055

CALCULATED PROPERTIES

• Acid pKa: 4.0662127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9328523
• LogD (pH = 7.4): 4.2590075
• Log P: 7.378877
• Molar Refractivity: 140.6613 cm^3
• Polarizability: 55.942287 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 178-181°C

Safety Information

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

DETAILS

MP Biomedicals - 02101379

Crystalline
Free Acid