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

• ChemBase编号: 172505
• 分子式: C40H54O27
• 平均质量: 966.84056
• 单一同位素质量: 966.28524647
• SMILES: [C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=O)C)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COC(=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)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/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38?,39-,40-/m1/s1
• InChIKey: NNLVGZFZQQXQNW-BDYSLRNRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R)-4,5,6-tris(acetyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Maltotriose Peracetate; O-2,3,4,6-Tetra-O-acetyl-α-D-glucopyranosyl-(14)-O-2,3,6-tri-O-acetyl-α-D-glucopyranosyl-(14)-D-glucose 2,3,5,6-Tetraacetate; D-Maltotriose Peracetate

登记号

• CAS号: 93911-20-7
• PubChem SID: 164228415
• PubChem CID: 11480116

理论计算性质

• 质子受体: 16
• 质子供体: 0
• LogD (pH = 5.5): -1.6218309
• LogD (pH = 7.4): -1.6218309
• Log P: -1.6218309
• 摩尔折射率: 201.4165 cm^3
• 极化性: 85.16777 Å^3
• 极化表面积: 335.45 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid

详细说明

Toronto Research Chemicals - M159015

Protected Maltotriose.

参考文献

• Brayer, G., et al.: Biochem., 39, 4778 (2000)