2,3-dihydroxy-5-({[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate

• ChemBase编号: 129698
• 分子式: C76H52O46
• 平均质量: 1701.19848
• 单一同位素质量: 1700.17297418
• SMILES: Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
• Canonical SMILES: O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
• InChI: InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76-/m1/s1
• InChIKey: LRBQNJMCXXYXIU-NRMVVENXSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dihydroxy-5-({[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
• IUPAC传统名: 2,3-dihydroxy-5-({[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoyloxy]oxan-2-yl]methoxy}carbonyl)phenyl 3,4,5-trihydroxybenzoate
• 别名: Acidum tannicum; Gallotannic acid; Digallic acid; Gallotannin; Tannimum; Quercitannin; Oak bark tannin; Quercotannic acid; Querci-tannic acid; Querco-tannic acid; Tannic acid

登记号

• CAS号: 1401-55-4
• Beilstein号: 8186386
• PubChem SID: 162223987
• PubChem CID: 16134267; 16129878
• CHEMBL: 506247
• KEGG ID: C13452
• 维基百科标题: Tannic_acid

理论计算性质

• Acid pKa: 7.6059637
• 质子受体: 36
• 质子供体: 25
• LogD (pH = 5.5): 13.508634
• LogD (pH = 7.4): 13.266062
• Log P: 13.512004
• 摩尔折射率: 393.5704 cm^3
• 极化性: 149.96288 Å^3
• 极化表面积: 777.98 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 2850 g/L in water; acetone, methanol, ethanol, glycerol, ethyl acetate
• 熔点: decomposes above 200 °C
• pKa: ca. 10

安全信息

• 安全公开号: R