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

• ChemBase ID: 130911
• Molecular Formular: C45H78O2
• Molecular Mass: 651.09962
• Monoisotopic Mass: 650.60018174
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14+
• InChIKey: RJECHNNFRHZQKU-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 (9E)-octadec-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)-octadec-9-enoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-elaidate; 5-Cholesten-3β-ol 3-elaidate; Cholesteryl trans-9-octadecenoate; Cholesteryl elaidate

Database IDs

• CAS Number: 19485-76-8
• MDL Number: MFCD00065898
• PubChem SID: 162225189; 24892937
• PubChem CID: 6383527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.561158
• LogD (pH = 7.4): 14.561158
• Log P: 14.561158
• Molar Refractivity: 204.5265 cm^3
• Polarizability: 81.08205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• 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% (HPLC; detection at 205 nm)

DETAILS

Sigma Aldrich - C7134

包装
Sealed ampule.