[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[4-(3-phenylprop-2-enoyl)phenoxy]oxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 84886
• 分子式: C41H46O19
• 平均质量: 842.79254
• 单一同位素质量: 842.26332925
• SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@H]([C@H](OC(=O)C)[C@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)C(=O)/C=C/c1ccccc1)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(cc2)C(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C41H46O19/c1-21(42)50-19-32-34(52-23(3)44)36(53-24(4)45)39(56-27(7)48)41(59-32)60-35-33(20-51-22(2)43)58-40(38(55-26(6)47)37(35)54-25(5)46)57-30-16-14-29(15-17-30)31(49)18-13-28-11-9-8-10-12-28/h8-18,32-41H,19-20H2,1-7H3/t32-,33+,34-,35+,36+,37-,38+,39+,40+,41-/m1/s1
• InChIKey: GPLLQPQOBZZNNJ-LWHKXCLQSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[4-(3-phenylprop-2-enoyl)phenoxy]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[4-(3-phenylprop-2-enoyl)phenoxy]oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 3-(acetyloxy)-6-[(acetyloxy)methyl]-2-(4-cinnamoylphenoxy)-5-({3,4,5-tri(ac etyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-py ran-4-yl acetate

登记号

• MDL号: MFCD00208206
• PubChem SID: 162072002
• PubChem CID: 71299490

理论计算性质

• Acid pKa: 17.050028
• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 2.635734
• LogD (pH = 7.4): 2.635734
• Log P: 2.635734
• 摩尔折射率: 197.4761 cm^3
• 极化性: 80.24768 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false