(2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid

• ChemBase编号: 6051
• 分子式: C22H40O8
• 平均质量: 432.5482
• 单一同位素质量: 432.27231824
• SMILES: C(=O)(CCCCCCCCCCCCCCC)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
• InChI: InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
• InChIKey: XWTWKBKNEMLBKW-KCWNHAIFSA-N

名称和登记号

名称

• IUPAC标准名: (2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid
• IUPAC传统名: (2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid
• 别名: (2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID

登记号

• PubChem SID: 160969476; 99444909
• PubChem CID: 54736482; 46937151

理论计算性质

JChem

• Acid pKa: 3.034597
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.6367133
• LogD (pH = 7.4): -0.3187723
• Log P: 4.1096907
• 摩尔折射率: 114.1157 cm^3
• 极化性: 44.841732 Å^3
• 极化表面积: 144.52 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.39
• LOG S: -4.57
• 溶解度: 1.18e-02 g/l

详细说明

DrugBank - DB08438

Drug information: experimental