2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (9E)-hexadec-9-enoate

• ChemBase ID: 132351
• Molecular Formular: C43H74O2
• Molecular Mass: 623.04646
• Monoisotopic Mass: 622.56888161
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12+
• InChIKey: HODJWNWCVNUPAQ-OUKQBFOZSA-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 (9E)-hexadec-9-enoate
• IUPAC Traditional 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 (9E)-hexadec-9-enoate
• Synonyms: Cholesteryl palmitelaidate

Database IDs

• CAS Number: 102679-72-1
• MDL Number: MFCD00070041
• PubChem SID: 162226628; 24892986
• PubChem CID: 5879001

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.672021
• LogD (pH = 7.4): 13.672021
• Log P: 13.672021
• Molar Refractivity: 195.3245 cm^3
• Polarizability: 77.38918 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (GC)

DETAILS

Sigma Aldrich - C7759

包装
Sealed ampule.