(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R)-2-propyloctanoyl]oxy}oxane-2-carboxylic acid

• ChemBase编号: 160828
• 分子式: C17H30O8
• 平均质量: 362.4153
• 单一同位素质量: 362.19406792
• SMILES: [C@H](CCCCCC)(CCC)C(=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
• Canonical SMILES: CCCCCC[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CCC
• InChI: InChI=1S/C17H30O8/c1-3-5-6-7-9-10(8-4-2)16(23)25-17-13(20)11(18)12(19)14(24-17)15(21)22/h10-14,17-20H,3-9H2,1-2H3,(H,21,22)/t10-,11+,12+,13-,14+,17+/m1/s1
• InChIKey: QKASJXSEOIADTC-LZQHRPSPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R)-2-propyloctanoyl]oxy}oxane-2-carboxylic acid
• IUPAC传统名: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R)-2-propyloctanoyl]oxy}oxane-2-carboxylic acid
• 别名: R-(-)-Arundic Acid Acyl-β-D-Glucuronide

登记号

• PubChem SID: 162254963
• PubChem CID: 71313497

理论计算性质

• Acid pKa: 3.4090018
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.10539982
• LogD (pH = 7.4): -1.2162659
• Log P: 2.1843636
• 摩尔折射率: 86.3507 cm^3
• 极化性: 35.314156 Å^3
• 极化表面积: 133.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A779505

A glucuronide metabolite of R-(-)-Arundic Acid.