(2R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 119442
• 分子式: C27H32O14
• 平均质量: 580.53458
• 单一同位素质量: 580.1792057
• SMILES: [C@@H]1([C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1cc2c(C(=O)C[C@@H](O2)c2ccc(cc2)O)c(c1)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
• InChIKey: DFPMSGMNTNDNHN-VVEPWVCASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2R)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• 别名: (R)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)chroman-4 -one

登记号

• PubChem SID: 162107596
• PubChem CID: 3000627

理论计算性质

• Acid pKa: 9.315869
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -0.15695165
• LogD (pH = 7.4): -0.16210435
• Log P: -0.15688573
• 摩尔折射率: 134.3038 cm^3
• 极化性: 54.11746 Å^3
• 极化表面积: 225.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false