25406-67-1 (金赛德,Kingiside)

结构式:
CAS号:
25406-67-1
中文名称:
金赛德
英文名称:
Kingiside
分子式:
C17H24O11
分子量:
404.365866661072
植物源:

金赛德(25406-67-1)名称与标识符

名称

英文别名:
1H,3H-Pyrano[3,4-c]pyran-5-carboxylicacid, 8-(b-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-,methyl ester, (1S,4aS,8S,8aS)-;1H,3H-Pyrano[3,4-c]pyran-5-carboxylicacid, 8-(b-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-,methyl ester, (1S,4;kingiside;1H,3H-Pyrano[3,4-c]pyran-5-carboxylicacid, 8-(b-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-,methyl ester, [1S-(1a,4ab,8b,8ab)]-;1H,6H-Pyrano[3,4-c]pyran-4-carboxylic acid, 1-(b-D-glucopyranosyloxy)-4a,5,8,8a-tetrahydro-8-methyl-6-oxo-,methyl ester (8CI);Kingisid;1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-6-oxo-, methyl ester, (1S-(1alpha,4abeta,8beta,8abeta))-;25406-67-1;methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate;CS-0851568;Methyl (1S,4aS,8S,8aS)-8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylate;DTXSID701104147;HY-N11795;1H,3H-Pyrano[3,4-c]pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-1-methyl-3-oxo-, methyl ester, (1S,4aS,8S,8aS)-;AKOS040735201;

标识符

InChIKey:
QZCJFXSHMSZCLH-QAPDQXECSA-N
Inchi:
1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@@H]2[C@H](C)OC(C[C@@H]2C(C(=O)OC)=CO1)=O

金赛德(25406-67-1)物化性质

实验特性

  • LogP : -2.21610
  • PSA : 161.21000

计算特性

  • 精确分子量 : 404.13186158g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 5
  • 同位素质量 : 404.13186158g/mol
  • 重原子数量 : 28
  • 复杂度 : 635
  • 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 : 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 : 1
  • 疏水参数计算参考值(XlogP) : -1.7
  • 拓扑分子极性表面积 : 161

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