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疫情期间推广专线18851634737(微信同号)
名称和标识符

Inchi : 1S/C48H78O20/c1-43(2)11-13-48(14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(61)45(4,20-52)27(44)9-10-47(28,46)6)42(62)68-41-37(34(59)31(56)26(19-51)65-41)67-40-36(33(58)30(55)25(18-50)64-40)66-39-35(60)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3

InChIKey : LWWZFELTQYQSAN-UHFFFAOYSA-N

SMILES : O([H])C1([H])C([H])(C([H])([H])C2(C([H])([H])[H])C([H])(C([H])([H])C([H])([H])C3(C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])C([H])([H])C5(C(=O)OC6([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O6)O[H])O[H])OC6([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O6)O[H])O[H])OC6([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O6)O[H])O[H])O[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])C4=C([H])C([H])([H])C32[H])C1(C([H])([H])[H])C([H])([H])O[H])O[H]

中文别名
  • 瓜子金皂苷乙
英文别名
  • Polygalasaponin B
  • [3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-
物化性质
计算特性

氢键供体数量 : 13

氢键受体数量 : 20

重原子数量 : 68

可旋转化学键数量 : 11

复杂度 : 1850

拓扑分子极性表面积 : 335

实验特性

密度 : 1.47±0.1 g/cm3 (20 ºC 760 Torr),

溶解度 : Insuluble (1.9E-4 g/L) (25 ºC),

化合物详情(旧版)