7-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase编号: 174503
• 分子式: C34H48O23
• 平均质量: 824.73112
• 单一同位素质量: 824.2586378
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](C([C@@H](OC1CO)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OCC1O[C@@H](O[C@@H]2C(CO)O[C@H](C([C@H]2O)O)Oc2ccc3c(c2)oc(=O)cc3C)C([C@H]([C@@H]1O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C34H48O23/c1-10-4-18(39)50-13-5-11(2-3-12(10)13)49-31-25(46)21(42)28(15(7-36)52-31)56-33-27(48)23(44)30(17(9-38)54-33)57-34-26(47)22(43)29(16(8-37)53-34)55-32-24(45)20(41)19(40)14(6-35)51-32/h2-5,14-17,19-38,40-48H,6-9H2,1H3/t14?,15?,16?,17?,19-,20+,21-,22-,23-,24?,25?,26?,27?,28-,29-,30-,31-,32+,33+,34+/m1/s1
• InChIKey: VLSZKXHJJYJMLH-VTVLNYHISA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(2S,4R,5S)-5-{[(2S,4R,5S)-5-{[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-methylchromen-2-one
• 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; 4-Methylumbelliferyl β-D-Cellotetroside

登记号

• CAS号: 84325-19-9
• PubChem SID: 164230413
• PubChem CID: 71750684

理论计算性质

• Acid pKa: 11.671248
• 质子受体: 22
• 质子供体: 13
• LogD (pH = 5.5): -5.8013864
• LogD (pH = 7.4): -5.8014092
• Log P: -5.8013864
• 摩尔折射率: 177.1958 cm^3
• 极化性: 73.26835 Å^3
• 极化表面积: 363.13 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 309-311°C

安全信息

• 保存条件: Refrigerator