CAS 79886-49-0|1-O,2-O,6-O-Trigalloyl-beta-D-glucose|1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose|1,2,6-trikis-O-galloyl-beta-D-glucose|[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3,4,5-t...

基本信息

化学结构

分子式

C₂₇H₂₄O₁₈

分子量

636.46866

精确质量

636.09626393

电荷

InChI

InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1

InChIKey

LLENXGNWVNSBQG-VFTFQOQOSA-N

Canonic Smiles

O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O

Isomeric Smiles

O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O

计算属性

JChem

LogD (pH = 7.4)

1.59

LogD (pH = 5.5)

1.82

Log P

1.82

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

false

Acid pKa

7.63

极化表面积

310.66

极化性

58.75

摩尔折射率

143.22

LOG S

-1.68

数据来源

学术数据

Wikipedia

1,2,6-Trigalloyl_glucose

数据来源

名称和标识

别名

1-O,2-O,6-O-Trigalloyl-beta-D-glucose1,2,6-tris-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose1,2,6-trikis-O-galloyl-beta-D-glucose1,2,6-Trigalloyl glucose1,2,6-tri-O-gallose-beta-D-glucopyranose1-O,2-O,6-O-Trigalloyl-beta-D-glucose1,2,6-tris-O-galloyl-beta-D-glucose1,2,6-Trigalloylglucose

IUPAC传统名

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl 3,4,5-trihydroxybenzoate

IUPAC标准名

名称和标识

数据登录号

PubChem CID

440308

Chemspider ID

20015942

维基百科标题

1,2,6-Trigalloyl_glucose

CAS号

79886-49-0

PubChem SID