(15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

• ChemBase编号: 131711
• 分子式: C48H91NO8
• 平均质量: 810.23804
• 单一同位素质量: 809.67446888
• SMILES: CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17+,37-35+
• InChIKey: WBOZIXHPUPAOIA-YOPMPTLHSA-N

名称和登记号

名称

• IUPAC标准名: (15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
• IUPAC传统名: (15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
• 别名: N-(cis-15-Tetracosenoyl)cerebroside; N-Nervonoyl cerebroside semisynthetic from bovine brain cerebrosides

登记号

• CAS号: 17283-91-9
• MDL号: MFCD01090949
• PubChem SID: 162225988
• PubChem CID: 6387064

理论计算性质

• Acid pKa: 12.181224
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 12.289145
• LogD (pH = 7.4): 12.28914
• Log P: 12.289147
• 摩尔折射率: 236.1136 cm^3
• 极化性: 93.611336 Å^3
• 极化表面积: 148.71 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3