(2R,3R,4S,5S,6R)-2-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol

• ChemBase编号: 304901
• 分子式: C32H42O15
• 平均质量: 666.66688
• 单一同位素质量: 666.25237064
• SMILES: c1(cc(c2c(c1)[C@@H]([C@H](O2)c1ccc(c(c1)OC)O)CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)OC)/C=C/CO
• Canonical SMILES: OC/C=C/c1cc2[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C32H42O15/c1-14-23(35)25(37)27(39)31(45-14)44-13-22-24(36)26(38)28(40)32(46-22)43-12-18-17-9-15(5-4-8-33)10-21(42-3)30(17)47-29(18)16-6-7-19(34)20(11-16)41-2/h4-7,9-11,14,18,22-29,31-40H,8,12-13H2,1-3H3/b5-4+/t14-,18-,22+,23-,24+,25+,26-,27+,28+,29+,31+,32+/m0/s1
• InChIKey: BAVGCOQDPKUQGM-UXPBVZOZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6R)-2-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3R,4S,5S,6R)-2-{[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-3,4,5-triol
• 别名: BBP01241

理论计算性质

• Acid pKa: 9.905727
• 质子受体: 15
• 质子供体: 8
• LogD (pH = 5.5): -0.661566
• LogD (pH = 7.4): -0.66289353
• Log P: -0.6615491
• 摩尔折射率: 161.7398 cm^3
• 极化性: 64.33612 Å^3
• 极化表面积: 226.45 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