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

• ChemBase编号: 163969
• 分子式: C38H52O26
• 平均质量: 924.80388
• 单一同位素质量: 924.27468178
• 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@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](C(O[C@H]1COC(=O)C)O)OC(=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]1O[C@@H](O[C@@H]2[C@H](COC(=O)C)OC([C@H]([C@H]2OC(=O)C)OC(=O)C)O)[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/C38H52O26/c1-14(39)50-11-24-28(30(54-18(5)43)33(36(49)60-24)57-21(8)46)63-38-35(59-23(10)48)32(56-20(7)45)29(26(62-38)13-52-16(3)41)64-37-34(58-22(9)47)31(55-19(6)44)27(53-17(4)42)25(61-37)12-51-15(2)40/h24-38,49H,11-13H2,1-10H3/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36?,37+,38+/m1/s1
• InChIKey: VBVUYJVFDMZKBV-BUOFXGLTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-hydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-hydroxyoxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: D-Cellopentose Hexadecaacetate

登记号

• PubChem SID: 162258104
• PubChem CID: 71314637

理论计算性质

• Log P: -2.0629563
• 摩尔折射率: 192.265 cm^3
• 极化性: 81.31279 Å^3
• 极化表面积: 329.38 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false
• Acid pKa: 11.318527
• 质子受体: 16
• 质子供体: 1
• LogD (pH = 5.5): -2.062957
• LogD (pH = 7.4): -2.0630088

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Foam
• 熔点: 120-122°C

安全信息

• 保存条件: -20°C Freezer