(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

• ChemBase编号: 305055
• 分子式: C40H75NO9
• 平均质量: 714.0248
• 单一同位素质量: 713.54418299
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCC)O)N[C@@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
• InChIKey: HOMYIYLRRDTKAA-QZNXAUJSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide
• IUPAC传统名: (2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide
• 别名: Soyacerebroside II

登记号

• CAS号: 115074-93-6

理论计算性质

• Acid pKa: 12.058321
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): 7.8615317
• LogD (pH = 7.4): 7.8615227
• Log P: 7.8615317
• 摩尔折射率: 200.7978 cm^3
• 极化性: 79.50804 Å^3
• 极化表面积: 168.94 Å^2
• 可自由旋转的化学键: 32
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 95.0