(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one

• ChemBase编号: 305475
• 分子式: C25H32O11
• 平均质量: 508.51498
• 单一同位素质量: 508.19446184
• SMILES: c1(c(ccc(c1)CCC(=O)C[C@H](CCc1ccc(c(c1)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(c(c2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C25H32O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,16,21-26,28-34H,1-2,5-6,11-12H2/t16-,21+,22+,23-,24+,25+/m0/s1
• InChIKey: LDAXQCVBWKSHLB-NAPQKZHBSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
• IUPAC传统名: (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-3-one
• 别名: Hirsutanonol 5-O-glucoside

登记号

• CAS号: 93915-36-7

理论计算性质

• Acid pKa: 9.083608
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): 1.3372135
• LogD (pH = 7.4): 1.3284342
• Log P: 1.337326
• 摩尔折射率: 125.895 cm^3
• 极化性: 49.592678 Å^3
• 极化表面积: 197.37 Å^2
• 可自由旋转的化学键: 11
• 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: 97.0