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

• ChemBase编号: 174505
• 分子式: C28H38O18
• 平均质量: 662.59052
• 单一同位素质量: 662.20581438
• SMILES: C1(C(C(C(OC1CO)OC1C(C(C(OC1CO)OC1C(C(C(OC1CO)Oc1ccc2c(c1)oc(=O)cc2C)O)O)O)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1OC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O)O
• InChI: InChI=1S/C28H38O18/c1-9-4-16(32)41-12-5-10(2-3-11(9)12)40-26-22(38)19(35)24(14(7-30)43-26)46-28-23(39)20(36)25(15(8-31)44-28)45-27-21(37)18(34)17(33)13(6-29)42-27/h2-5,13-15,17-31,33-39H,6-8H2,1H3
• InChIKey: DTPBJHCTIBQLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}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)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl β-D-Cellotrioside

登记号

• CAS号: 84325-18-8
• PubChem SID: 164230415
• PubChem CID: 71750686

理论计算性质

• Acid pKa: 11.771703
• 质子受体: 17
• 质子供体: 10
• LogD (pH = 5.5): -4.0305505
• LogD (pH = 7.4): -4.030569
• Log P: -4.0305505
• 摩尔折射率: 144.7825 cm^3
• 极化性: 59.462852 Å^3
• 极化表面积: 283.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White to Off-White Solid
• 熔点: 190-192°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere