[(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,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 174504
• 分子式: C60H74O36
• 平均质量: 1371.20796
• 单一同位素质量: 1370.39597869
• 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@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)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)O[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)Oc2ccc3c(c2)oc(=O)cc3C)[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)O[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/C60H74O36/c1-23-17-44(74)89-39-18-37(15-16-38(23)39)88-57-53(84-33(11)70)50(81-30(8)67)46(41(90-57)20-76-25(3)62)94-59-55(86-35(13)72)52(83-32(10)69)48(43(92-59)22-78-27(5)64)96-60-56(87-36(14)73)51(82-31(9)68)47(42(93-60)21-77-26(4)63)95-58-54(85-34(12)71)49(80-29(7)66)45(79-28(6)65)40(91-58)19-75-24(2)61/h15-18,40-43,45-60H,19-22H2,1-14H3/t40-,41-,42-,43-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58+,59+,60+/m1/s1
• InChIKey: XJHNRAHRNBOXKT-CVVDKCNMSA-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,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}oxan-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,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 7-[(O-β-D-Glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one Tridecaacetate; 4-Methylumbelliferyl β-D-Cellotetroside Tridecaacetate

登记号

• PubChem SID: 164230414
• PubChem CID: 71750685

理论计算性质

• 质子受体: 22
• 质子供体: 0
• LogD (pH = 5.5): -0.0667558
• LogD (pH = 7.4): -0.066755794
• Log P: -0.066755794
• 摩尔折射率: 296.1653 cm^3
• 极化性: 123.4001 Å^3
• 极化表面积: 442.04 Å^2
• 可自由旋转的化学键: 38
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Foam

详细说明

Toronto Research Chemicals - M334385

4-Methylumbelliferyl β-D-Cellotetroside intermediate.