(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate

• ChemBase编号: 4284
• 分子式: C38H72O10
• 平均质量: 688.97228
• 单一同位素质量: 688.5125485
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)COC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1
• InChIKey: FIJGNIAJTZSERN-DQQGJSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate
• IUPAC传统名: @monogalactosyl-diacylglycerol
• 别名: MONOGALACTOSYL-DIACYLGLYCEROL

登记号

• PubChem SID: 160967716; 46507411
• PubChem CID: 5327038

理论计算性质

JChem

• Acid pKa: 12.210857
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 8.898552
• LogD (pH = 7.4): 8.898545
• Log P: 8.898552
• 摩尔折射率: 186.3092 cm^3
• 极化性: 75.40978 Å^3
• 极化表面积: 151.98 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 7.58
• LOG S: -5.88
• 溶解度: 9.05e-04 g/l

详细说明

DrugBank - DB04735

Drug information: experimental