2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 108040
• Molecular Formular: C34H58O8
• Molecular Mass: 594.81952
• Monoisotopic Mass: 594.41316882
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C(O)C(O)C(O)C(O)C(O)CO
• Canonical SMILES: OCC(C(C(C(C(C(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C)O)O)O)O)O
• InChI: InChI=1S/C34H58O8/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-33(21,4)26(23)14-16-34(24,25)5)42-32(41)31(40)30(39)29(38)28(37)27(36)18-35/h9,19-20,22-31,35-40H,6-8,10-18H2,1-5H3
• InChIKey: AJXMVTIJJLCSLJ-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 2,3,4,5,6,7-hexahydroxyheptanoate
• 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 2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: CHOLESTERYL HEPTONATE

Database IDs

• CAS Number: 1182-07-6
• PubChem SID: 162093731
• PubChem CID: 44135466

CALCULATED PROPERTIES

• Acid pKa: 11.598059
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 3.7372806
• LogD (pH = 7.4): 3.7372534
• Log P: 3.7372808
• Molar Refractivity: 161.3578 cm^3
• Polarizability: 64.70041 Å^3
• Polar Surface Area: 147.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05205841

MP Biomedicals Rare Chemical collection