(2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase编号: 305096
• 分子式: C36H56O11
• 平均质量: 664.82324
• 单一同位素质量: 664.38226261
• SMILES: [C@H]1([C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CC[C@](C1)(C)C(=O)OC)C)C)C)(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
• Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O
• InChI: InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
• InChIKey: SFZVDNKTWPZIJG-ACNZYQHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC传统名: phytolaccoside B
• 别名: Phytolaccasaponin G; Esculentoside B; Phytolaccoside B

登记号

• CAS号: 60820-94-2

理论计算性质

• Acid pKa: 4.5206747
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 1.4148278
• LogD (pH = 7.4): -0.35594982
• Log P: 2.4362447
• 摩尔折射率: 169.6978 cm^3
• 极化性: 68.305565 Å^3
• 极化表面积: 183.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.0