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

• ChemBase编号: 174501
• 分子式: C40H58O28
• 平均质量: 986.87172
• 单一同位素质量: 986.31146122
• 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[C@H]1C([C@H]([C@@H](C(O1)CO)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[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O)O
• InChI: InChI=1S/C40H58O28/c1-11-4-20(46)59-14-5-12(2-3-13(11)14)58-36-28(54)23(49)32(16(7-42)61-36)66-38-30(56)25(51)34(18(9-44)63-38)68-40-31(57)26(52)35(19(10-45)64-40)67-39-29(55)24(50)33(17(8-43)62-39)65-37-27(53)22(48)21(47)15(6-41)60-37/h2-5,15-19,21-45,47-57H,6-10H2,1H3/t15?,16?,17?,18?,19?,21-,22+,23-,24-,25-,26-,27?,28?,29?,30?,31?,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
• InChIKey: RFMBJSRGXVXZHF-UGVYLKTNSA-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)-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}-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)-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}-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)-O-β-D-glucopyranosyl-(14)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl β-D-Cellopentoside

登记号

• CAS号: 84325-20-2
• PubChem SID: 164230411
• PubChem CID: 71750682

理论计算性质

• Acid pKa: 11.610285
• 质子受体: 27
• 质子供体: 16
• LogD (pH = 5.5): -7.572222
• LogD (pH = 7.4): -7.5722485
• Log P: -7.5722218
• 摩尔折射率: 209.6091 cm^3
• 极化性: 87.0768 Å^3
• 极化表面积: 442.28 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: N/AOff-White Solid
• 熔点: 283-285°C (dec.)

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere