(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate

• ChemBase编号: 304414
• 分子式: C45H54O22
• 平均质量: 946.89706
• 单一同位素质量: 946.31067337
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC)OC)OC(=O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: COc1cc(CCO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/c2ccc(c(c2)OC(=O)C)OC(=O)C)ccc1OC
• InChI: InChI=1S/C45H54O22/c1-22-38(61-26(5)49)40(62-27(6)50)43(64-29(8)52)45(58-22)67-41-39(66-37(53)16-13-30-12-15-33(59-24(3)47)35(20-30)60-25(4)48)36(21-57-23(2)46)65-44(42(41)63-28(7)51)56-18-17-31-11-14-32(54-9)34(19-31)55-10/h11-16,19-20,22,36,38-45H,17-18,21H2,1-10H3/b16-13+/t22-,36+,38-,39+,40+,41-,42+,43+,44+,45-/m0/s1
• InChIKey: MSJUZWZZISHWKL-INWJFIRYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
• IUPAC传统名: (2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
• 别名: NPD; Brachynoside heptaacetate

登记号

• CAS号: 144765-80-0

理论计算性质

• 质子受体: 14
• 质子供体: 0
• LogD (pH = 5.5): 3.138493
• LogD (pH = 7.4): 3.138493
• Log P: 3.138493
• 摩尔折射率: 221.4282 cm^3
• 极化性: 89.67524 Å^3
• 极化表面积: 265.78 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder