2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadec-9-en-1-yl carbonate

• ChemBase ID: 103119
• Molecular Formular: C46H80O3
• Molecular Mass: 681.1256
• Monoisotopic Mass: 680.61074642
• SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3
• InChIKey: XMPIMLRYNVGZIA-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 octadec-9-en-1-yl carbonate
• 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 octadec-9-en-1-yl carbonate
• Synonyms: 3β-Hydroxy-5-cholestene 3-oleyl carbonate; 5-Cholesten-3β-ol 3-oleyl carbonate; 5-Cholesten-3-yl 9-octadecenyl carbonate; Cholesterol 9-octadecenyl carbonate; CHOLESTERYL OLEYL CARBONATE

Database IDs

• CAS Number: 17110-51-9
• EC Number: 241-179-7
• PubChem SID: 162090269
• PubChem CID: 6175584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.359244
• LogD (pH = 7.4): 15.359244
• Log P: 15.359244
• Molar Refractivity: 210.7958 cm^3
• Polarizability: 83.58518 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~95-97%

DETAILS

MP Biomedicals - 02150679

Crystalline
Purity: ~95-97%