[3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

• ChemBase编号: 125088
• 分子式: C41H32O26
• 平均质量: 940.67718
• 单一同位素质量: 940.11818114
• SMILES: c1c(cc(c(c1O)O)O)C(=O)OCC1C(C(C(C(O1)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2
• InChIKey: QJYNZEYHSMRWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• IUPAC传统名: 1,2,3,4,6-pentagalloyl glucose
• 别名: 1,2,3,4,6-penta-O-galloyl-β-D-glucose; 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose; beta-penta-O-galloyl-glucose; PGG; 1,2,3,4,6-Pentagalloyl glucose

登记号

• CAS号: 14937-32-7
• PubChem SID: 162219438
• PubChem CID: 65238; 374874
• CHEBI ID: 18082
• CHEMBL: 382408
• Chemspider ID: 58735
• 维基百科标题: 1,2,3,4,6-Pentagalloyl_glucose

理论计算性质

• Acid pKa: 7.4349327
• 质子受体: 21
• 质子供体: 15
• LogD (pH = 5.5): 4.9854827
• LogD (pH = 7.4): 4.6261144
• Log P: 4.9904804
• 摩尔折射率: 214.7469 cm^3
• 极化性: 82.56463 Å^3
• 极化表面积: 444.18 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false