(9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 157622
• 分子式: C42H40O19
• 平均质量: 848.7556
• 单一同位素质量: 848.21637906
• SMILES: c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)c1c(cc(cc1O)CO)[C@@H]2[C@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OCc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27+,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1
• InChIKey: ZFWOUNNKSHIAFK-VMRRTVKCSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: (9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl]-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid
• 别名: Sennoside D

登记号

• CAS号: 37271-17-3
• PubChem SID: 162251759
• PubChem CID: 71312556

理论计算性质

• Acid pKa: 3.527665
• 质子受体: 19
• 质子供体: 12
• LogD (pH = 5.5): -1.2018083
• LogD (pH = 7.4): -2.6077397
• Log P: 0.76330477
• 摩尔折射率: 205.0029 cm^3
• 极化性: 80.00864 Å^3
• 极化表面积: 330.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C42H40O19