911217-00-0 (甘草酸单铵盐对照品,a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI))

CAS号:
911217-00-0
中文名称:
甘草酸单铵盐对照品
英文名称:
a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI)
分子式:
C42H71NO19
分子量:
894.008455514908

甘草酸单铵盐对照品(911217-00-0)名称与标识符

名称

中文别名:
甘草酸单铵盐;甘草酸单铵盐对照品;
英文别名:
a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI);a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt;GLYCYRRHIZIC ACID, AMMONIUM SALT, TRIHYDRATE(RG);GLYCYRRHIZINIC ACID MONOAMMONIUM SALT;Glycyrrhizicacidmonoammoniumsalt;Glycyrrhizic acid ammonium salt trihydrate;911217-00-0;NCGC00256779-01;Tox21_302526;DTXSID5047243;CAS-911217-00-0;DTXCID3027243;azanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trihydrate;Ammonium glycyrrhizinate trihydrate;

标识符

InChIKey:
RSPXVECNDMCBGQ-YMYWBCTMSA-N
Inchi:
1S/C42H62O16.H3N.3H2O/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);1H3;3*1H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;;/m0..../s1
SMILES:
C[C@]12[C@@]3(CC[C@]4(CC[C@](C)(C(=O)O)C[C@H]4C3=CC(=O)[C@@H]1[C@]1(CC[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(C)(C)[C@@H]1CC2)C)C)C.N.O.O.O

甘草酸单铵盐对照品(911217-00-0)物化性质

实验特性

  • LogP : 2.37660
  • PSA : 297.97000

计算特性

  • 精确分子量 : 893.46200
  • 氢键供体数量 : 12
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 7
  • 同位素质量 : 893.462
  • 重原子数量 : 62
  • 复杂度 : 1730
  • 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 : 5
  • 拓扑分子极性表面积 : 271A^2

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