(2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol

• ChemBase编号: 155720
• 分子式: C24H44O21
• 平均质量: 668.59356
• 单一同位素质量: 668.23750843
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)CO)CO)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C24H44O21/c25-1-6(30)11(32)19(7(31)2-26)43-23-17(38)14(35)21(9(4-28)41-23)45-24-18(39)15(36)20(10(5-29)42-24)44-22-16(37)13(34)12(33)8(3-27)40-22/h6-39H,1-5H2/t6-,7+,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+/m0/s1
• InChIKey: LUAHEUHBAZYUOI-KVXMBEGHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• IUPAC传统名: (2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6R)-5-{[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,5,6-pentol
• 别名: Maltotetraitol

登记号

• MDL号: MFCD00083651
• PubChem SID: 162249858
• PubChem CID: 5288440

理论计算性质

• Acid pKa: 11.754271
• 质子受体: 21
• 质子供体: 15
• LogD (pH = 5.5): -9.042526
• LogD (pH = 7.4): -9.042545
• Log P: -9.042526
• 摩尔折射率: 135.6435 cm^3
• 极化性: 57.219494 Å^3
• 极化表面积: 358.83 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97%
• Empirical Formula (Hill Notation): C24H44O21