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

• ChemBase ID: 102855
• Molecular Formular: C41H72O2
• Molecular Mass: 597.00918
• Monoisotopic Mass: 596.55323154
• SMILES: CCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3
• InChIKey: SJDMTGSQPOFVLR-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 tetradecanoate
• 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 tetradecanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-tetradecanoate; 5-Cholesten-3β-ol 3-tetradecanoate; Cholesteryl tetradecanoate; CHOLESTERYL MYRISTATE

Database IDs

• CAS Number: 1989-52-2
• EC Number: 217-867-8
• PubChem SID: 162088297
• PubChem CID: 313252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.144806
• LogD (pH = 7.4): 13.144806
• Log P: 13.144806
• Molar Refractivity: 185.0059 cm^3
• Polarizability: 73.931076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02104660

White crystals
Purity: 99%
Mesomorphic liquid crystal.