42294-03-1 (甘草酸单钾盐,Monopotassium Glycyrrhizinate)

CAS号:
42294-03-1
中文名称:
甘草酸单钾盐
英文名称:
Monopotassium Glycyrrhizinate
分子式:
C42H61KO16
分子量:
861.02245593071

甘草酸单钾盐(42294-03-1)名称与标识符

名称

中文别名:
甘草酸单钾盐;
英文别名:
a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-glucopyranuronosyl-, potassiumsalt (1:1), (3b)-;Glycyrrhizin potassium;a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-gluco...;a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-b-D-glucopyranuronosyl-, potassiumsalt (;MONOPATASSIUM GLYCYRRHIZINATE;Monopotassium Glycyrrhizinate;α-d-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-β-d-glucopyranuronosyl-, monopotassium salt;(3beta,20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid monopotassium salt;EINECS 268-237-4;SCHEMBL2581882;alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, potassium salt;.alpha.-D-Glucopyranosiduronic acid, (3.beta.,20.beta.)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-.beta.-D-glucopyranuronosyl-, potassium salt;UNII-T8XVV1JDN8;Monopotassium glycyrrhizin;alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, potassium salt (1:?);alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, potassiumsalt;68039-19-0;T8XVV1JDN8;Glycyrrhizinic acid, potassium salt;potassium;(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate;EINECS 255-754-5;42294-03-1;

标识符

InChIKey:
YLSUMFQEBHBMQB-OOFFSTKBSA-M
Inchi:
1S/C42H62O16.K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);/q;+1/p-1/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1
SMILES:
[K+].O([C@@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@@](C(=O)O)(C)C[C@H]5C4=CC([C@@H]32)=O)C1(C)C

甘草酸单钾盐(42294-03-1)物化性质

实验特性

  • LogP : 0.81860
  • PSA : 252.80000

计算特性

  • 精确分子量 : 846.38000
  • 氢键供体数量 : 7
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 7
  • 同位素质量 : 860.35966734g/mol
  • 重原子数量 : 59
  • 复杂度 : 1740
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 19
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 270Ų

甘草酸单钾盐(42294-03-1)国际标准相关数据

EINECS:
255-754-5