{[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}zincio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase编号: 112269
• 分子式: C14H26O16Zn
• 平均质量: 515.72664
• 单一同位素质量: 514.05122675
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O[Zn]OC(=O)[C@@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C7H14O8.Zn/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
• InChIKey: OSNZINYBJQTKQS-XBQZYUPDSA-L

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}zincio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC传统名: {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}zincio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• 别名: ZINC α-GLUCO HEPTONATE

登记号

• PubChem SID: 162106649
• PubChem CID: 25113603

理论计算性质

• Acid pKa: 11.349359
• 质子受体: 14
• 质子供体: 12
• LogD (pH = 5.5): -9.0508
• LogD (pH = 7.4): -9.050849
• Log P: -9.0508
• 摩尔折射率: 86.6118 cm^3
• 极化性: 39.97417 Å^3
• 极化表面积: 295.36 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05223231

MP Biomedicals Rare Chemical collection