9-{[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid

• ChemBase编号: 169550
• 分子式: C15H28O8
• 平均质量: 336.37802
• 单一同位素质量: 336.17841786
• SMILES: [C@H]1([C@@H](C([C@@H](OC1CO)OCCCCCCCCC(=O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](OCCCCCCCCC(=O)O)C([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C15H28O8/c16-9-10-12(19)13(20)14(21)15(23-10)22-8-6-4-2-1-3-5-7-11(17)18/h10,12-16,19-21H,1-9H2,(H,17,18)/t10?,12-,13-,14?,15+/m0/s1
• InChIKey: PNKLPLHMJDGCNY-MGYXZZHLSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid
• IUPAC传统名: 9-{[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}nonanoic acid
• 别名: 8-Carboxyoctyl β-D-Galactopyranoside; 9-(β-D-Galactopyranosyloxy)nonanoic Acid

登记号

• CAS号: 83345-63-5
• PubChem SID: 162263682
• PubChem CID: 46780416

理论计算性质

• Acid pKa: 4.8340716
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.813112
• LogD (pH = 7.4): -2.5851889
• Log P: -0.06291214
• 摩尔折射率: 79.2186 cm^3
• 极化性: 32.209045 Å^3
• 极化表面积: 136.68 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid
• 熔点: 110-112°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - G154920

Used for preparation of sugar-modified polylysine derivatives as organ-targeting pharmaceutical carriers.

参考文献

• Gonsho, A., et al.: Biol. Pharm. Bull., 17, 275 ( 1994),