1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 306100
• 分子式: C21H20O10
• 平均质量: 432.3775
• 单一同位素质量: 432.10564684
• SMILES: c1c(cc2c(c1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C(=O)c1c(C2=O)cc(cc1O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1
• InChIKey: HSWIRQIYASIOBE-JNHRPPPUSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dihydroxy-3-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: emodin 8-glucoside
• 别名: Emodin 8-glucoside; Anthraglycoside B

登记号

• CAS号: 23313-21-5

理论计算性质

• Acid pKa: 7.2414265
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.8956064
• LogD (pH = 7.4): 0.49478263
• Log P: 0.9033634
• 摩尔折射率: 104.2793 cm^3
• 极化性: 40.653427 Å^3
• 极化表面积: 173.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Orange powder