14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

• ChemBase ID: 102734
• Molecular Formular: C31H52O2
• Molecular Mass: 456.74338
• Monoisotopic Mass: 456.3967309
• SMILES: CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C)C(C)C
• Canonical SMILES: CCC(C(C)C)CCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)C)C
• InChI: InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3
• InChIKey: PBWOIPCULUXTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate
• Synonyms: 24β-Ethylcholesteryl acetate; β-SITOSTEROL ACETATE

Database IDs

• CAS Number: 915-05-9
• EC Number: 213-019-6
• PubChem SID: 162091230
• PubChem CID: 521199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.285603
• LogD (pH = 7.4): 8.285603
• Log P: 8.285603
• Molar Refractivity: 138.9176 cm^3
• Polarizability: 55.471222 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-120°C

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02102883

Crystalline