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

• ChemBase编号: 178225
• 分子式: C28H38O19
• 平均质量: 678.58992
• 单一同位素质量: 678.200729
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(OC(=O)C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25+,26+,27?,28-/m1/s1
• InChIKey: WOTQVEKSRLZRSX-RYHUJPKISA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5S)-4,5,6-tris(acetyloxy)-2-[(acetyloxy)methyl]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-D-mannopyranose Tetraacetate

登记号

• CAS号: 123809-59-6
• PubChem SID: 164234135
• PubChem CID: 71752394

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): -1.1743716
• Log P: -1.1743716
• 摩尔折射率: 141.5487 cm^3
• 极化性: 59.79338 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 59-61°C

安全信息

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