2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile

• ChemBase编号: 220770
• 分子式: C21H29NO10
• 平均质量: 455.45566
• 单一同位素质量: 455.17914613
• SMILES: C1(C([C@@H](C(O[C@H]1OCC1O[C@H](C(C([C@@H]1O)O)O)CC(C#N)c1ccccc1)CO)O)O)O
• Canonical SMILES: OCC1O[C@@H](OCC2O[C@@H](CC(c3ccccc3)C#N)C(C([C@@H]2O)O)O)C(C([C@@H]1O)O)O
• InChI: InChI=1S/C21H29NO10/c22-7-11(10-4-2-1-3-5-10)6-12-15(24)18(27)17(26)14(31-12)9-30-21-20(29)19(28)16(25)13(8-23)32-21/h1-5,11-21,23-29H,6,8-9H2/t11?,12-,13?,14?,15?,16+,17+,18?,19?,20?,21+/m0/s1
• InChIKey: GKCXGCQQCXLEAU-MDAHVGTMSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile
• IUPAC传统名: 2-phenyl-3-[(2S,5S)-3,4,5-trihydroxy-6-({[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]propanenitrile

登记号

• PubChem SID: 164276680
• PubChem CID: 42648662

理论计算性质

• Acid pKa: 12.024152
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -2.5409877
• LogD (pH = 7.4): -2.5409977
• Log P: -2.5409875
• 摩尔折射率: 106.1648 cm^3
• 极化性: 43.01038 Å^3
• 极化表面积: 193.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds