[(2S,3R,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid

• ChemBase编号: 1669
• 分子式: C12H22O35S8
• 平均质量: 982.80208
• 单一同位素质量: 981.7707304
• SMILES: OS(=O)(=O)OC[C@H]1O[C@H](O[C@@]2(COS(=O)(=O)O)O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)OC[C@]1(O[C@H]2O[C@H](COS(=O)(=O)O)[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O
• InChI: InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1
• InChIKey: WEPNHBQBLCNOBB-FZJVNAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,3R,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5S,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid
• 别名: Sucrose Octasulfate

登记号

• CAS号: 57680-56-5
• PubChem SID: 46504489; 160965126
• PubChem CID: 46936252

理论计算性质

JChem

• Acid pKa: -3.4187863
• 质子受体: 27
• 质子供体: 8
• LogD (pH = 5.5): -23.100128
• LogD (pH = 7.4): -23.10014
• Log P: -4.0889487
• 摩尔折射率: 148.7085 cm^3
• 极化性: 69.334915 Å^3
• 极化表面积: 536.49 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.85
• LOG S: -2.83
• 溶解度: 1.45e+00 g/l

详细说明

DrugBank - DB01901

Drug information: experimental