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

• ChemBase ID: 131769
• Molecular Formular: C51H90O2
• Molecular Mass: 735.2591
• Monoisotopic Mass: 734.69408212
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14+
• InChIKey: PUKCXSHDVCMMAN-CCEZHUSRSA-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 (15E)-tetracos-15-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 (15E)-tetracos-15-enoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-nervonate; 5-Cholesten-3β-ol 3-nervonate; Cholesteryl cis-15-tetracosenoate; Cholesteryl nervonate

Database IDs

• CAS Number: 60758-73-8
• MDL Number: MFCD00056437
• PubChem SID: 162226046; 24892897
• PubChem CID: 6378525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 17.22857
• LogD (pH = 7.4): 17.22857
• Log P: 17.22857
• Molar Refractivity: 232.1325 cm^3
• Polarizability: 92.16121 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 28
• 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%

DETAILS

Sigma Aldrich - C6789

包装
Sealed ampule.