methyl (1S,4aR,7S,7aR)-1-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4a,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

• ChemBase编号: 305316
• 分子式: C26H32O13
• 平均质量: 552.52448
• 单一同位素质量: 552.18429108
• SMILES: [C@@]12([C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)/C=C/c1ccc(cc1)O)O)[C@](CC2)(O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)O
• InChI: InChI=1S/C26H32O13/c1-25(33)9-10-26(34)15(22(32)35-2)12-36-24(21(25)26)39-23-19(31)20(18(30)16(11-27)37-23)38-17(29)8-5-13-3-6-14(28)7-4-13/h3-8,12,16,18-21,23-24,27-28,30-31,33-34H,9-11H2,1-2H3/b8-5+/t16-,18-,19-,20+,21-,23+,24+,25+,26+/m1/s1
• InChIKey: ZNIWBJPCNDZTDE-UAEYAZKKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,4aR,7S,7aR)-1-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4a,7-dihydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
• IUPAC传统名: methyl (1S,4aR,7S,7aR)-1-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-4a,7-dihydroxy-7-methyl-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
• 别名: 3'-O-trans-p-Coumaroylipolamiide; BBP01773

理论计算性质

• Acid pKa: 9.397924
• 质子受体: 11
• 质子供体: 6
• LogD (pH = 5.5): -0.0886767
• LogD (pH = 7.4): -0.09294635
• Log P: -0.08862199
• 摩尔折射率: 130.2029 cm^3
• 极化性: 52.168083 Å^3
• 极化表面积: 201.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder