2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl decanoate

• ChemBase ID: 134216
• Molecular Formular: C37H64O2
• Molecular Mass: 540.90286
• Monoisotopic Mass: 540.49063129
• SMILES: CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3
• InChIKey: LJGMGXXCKVFFIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl decanoate
• IUPAC Traditional name: cholesteryl decanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-decanoate; 5-Cholesten-3β-ol 3-decanoate; Cholesteryl caprate; Cholesteryl n-decanoate

Database IDs

• CAS Number: 1183-04-6
• EC Number: 214-660-4
• MDL Number: MFCD00021150
• PubChem SID: 162228493; 24892706
• PubChem CID: 4225619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 11.366531
• LogD (pH = 7.4): 11.366531
• Log P: 11.366531
• Molar Refractivity: 166.6019 cm^3
• Polarizability: 66.54646 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~95% (HPLC; detection at 205 nm)