[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R)-3-(acetyloxy)-5,6-dihydroxy-2-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 813198
• 分子式: C36H50O25
• 平均质量: 882.7672
• 单一同位素质量: 882.2641171
• SMILES: O(C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]1OC(=O)C)[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC[C@@H]2OC(O)[C@@H]([C@@H]([C@H]2OC(=O)C)O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H50O25/c1-13(37)48-10-23-27(52-16(4)40)30(54-18(6)42)32(56-20(8)44)35(59-23)50-12-22-26(51-15(3)39)29(25(46)34(47)58-22)61-36-33(57-21(9)45)31(55-19(7)43)28(53-17(5)41)24(60-36)11-49-14(2)38/h22-36,46-47H,10-12H2,1-9H3/t22-,23+,24+,25+,26-,27+,28+,29-,30-,31-,32-,33-,34?,35-,36+/m0/s1
• InChIKey: CBPYPXHPEOFWSS-BXOMRHESSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R)-3-(acetyloxy)-5,6-dihydroxy-2-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4S,5R)-3-(acetyloxy)-5,6-dihydroxy-2-({[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-ACETYL-3,6-DI-O-(2,3,4,6-TETRA-O-ACETYL-ALPHA-D-MANNOPYRANOSYL)-D-MANNOPYRANOSE

理论计算性质

• Acid pKa: 11.312871
• 质子受体: 16
• 质子供体: 2
• LogD (pH = 5.5): -2.5040824
• LogD (pH = 7.4): -2.504135
• Log P: -2.5040817
• 摩尔折射率: 183.1135 cm^3
• 极化性: 77.45802 Å^3
• 极化表面积: 323.31 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%