117230-32-7 (大豆皂苷AF,Acetylsoyasaponin A2)

CAS号:
117230-32-7
中文名称:
大豆皂苷AF
英文名称:
Acetylsoyasaponin A2
分子式:
C61H94O28
分子量:
1275.3823
植物源:

大豆皂苷AF(117230-32-7)名称与标识符

名称

英文别名:
b-D-Glucopyranosiduronic acid, (3b,4b,21b,22b)-21,23-dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-b-D-glucopyranosyl)-a-L-arabinopyranosyl]oxy]olean-12-en-3-yl2-O-b-D-galactopyranosyl-;SoyasaponinAf;Acetylsoyasaponin A2;Soyasaponin Af;CS-0897091;117230-32-7;HY-N12272;beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-21,23-dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-beta-D-galactopyranosyl-;DTXSID801317200;6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;

标识符

InChIKey:
DOSMRIGRPILHCA-UHFFFAOYSA-N
Inchi:
1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)
SMILES:
O(C1([H])C([H])(C([H])(C([H])(C([H])(C(=O)O[H])O1)O[H])O[H])OC1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])C1([H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])(C1(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C1(C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])C([H])([H])C4(C([H])([H])[H])C([H])(C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H])C3=C([H])C([H])([H])C12[H])O[H])OC1([H])C([H])(C([H])(C([H])(C([H])([H])O1)O[H])OC1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])OC(C([H])([H])[H])=O)O1)OC(C([H])([H])[H])=O)OC(C([H])([H])[H])=O)OC(C([H])([H])[H])=O)O[H]

大豆皂苷AF(117230-32-7)物化性质

计算特性

  • 精确分子量 : 1274.59316234g/mol
  • 氢键供体数量 : 11
  • 氢键受体数量 : 28
  • 可旋转化学键数量 : 20
  • 同位素质量 : 1274.59316234g/mol
  • 重原子数量 : 89
  • 复杂度 : 2620
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 30
  • 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) : 0.9
  • 拓扑分子极性表面积 : 419

大豆皂苷AF(117230-32-7)相关文献