132895-19-3 ((a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium salt (9CI))

CAS号:
132895-19-3
英文名称:
a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium salt (9CI)
分子式:
C13H21KO13S
分子量:
456.461345434189

a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium salt (9CI)(132895-19-3)名称与标识符

名称

英文别名:
a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium salt (9CI);a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium ...;methylcarrabioside 4'-sulfate;Macs 4-S;Methyl alpha-carrabioside 4'-sulfate;potassium methyl (4xi)-3,6-anhydro-4-O-(4-O-sulfonato-beta-D-galactopyranosyl)-beta-L-lyxo-hexopyranoside;methylcarrabioside 4/'-sulfate;DTXSID50927859;132895-19-3;potassium;[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[[(1S,3S,4R,5S)-4-hydroxy-3-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] sulfate;Potassium methyl 3,6-anhydro-4-O-(4-O-sulfonatohexopyranosyl)hexopyranoside;

标识符

InChIKey:
SEQHRSARETVHCN-JYKRROPNSA-M
Inchi:
1S/C13H22O13S.K/c1-21-12-8(17)11-10(5(24-12)3-22-11)25-13-7(16)6(15)9(4(2-14)23-13)26-27(18,19)20;/h4-17H,2-3H2,1H3,(H,18,19,20);/q;+1/p-1/t4-,5+,6-,7-,8-,9+,10?,11+,12+,13+;/m1./s1
SMILES:
[K+].S(=O)(=O)([O-])O[C@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC1[C@@H]2CO[C@H]1[C@H]([C@@H](OC)O2)O

a-D-Galactopyranoside, methyl3,6-anhydro-4-O-(4-O-sulfo-b-D-galactopyranosyl)-, monopotassium salt (9CI)(132895-19-3)物化性质

实验特性

  • PSA : 193.5

计算特性

  • 精确分子量 : 456.03393
  • 氢键供体数量 : 4
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 6
  • 同位素质量 : 456.03399338g/mol
  • 重原子数量 : 28
  • 复杂度 : 614
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 不确定原子立构中心数量 : 1
  • 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 : 202Ų