168009-91-4 (牛膝皂苷D,Achyranthoside D)

CAS号:
168009-91-4
中文名称:
牛膝皂苷D
英文名称:
Achyranthoside D
分子式:
C53H82O25
分子量:
1119.20319986343
简介:
Achyranthoside D 是从 Achyranthes 来源的三萜皂苷。
植物源:

牛膝皂苷D(168009-91-4)名称与标识符

名称

中文别名:
牛膝皂苷D(分析标准品);
英文别名:
b-D-Glucopyranosiduronic acid, (3b)-28-(b-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl3-O-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-2-O-b-D-glucopyranosyl-;AchyranthosideD;Achyranthoside D;6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid;DTXSID701316766;Betavulgaroside V;AKOS040763500;beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 3-O-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethyl]-2-O-beta-D-glucopyranosyl-;168009-91-4;(+)-Betavulgaroside V;6-{[4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-({[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CARBONYL)-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY}-4-[2-CARBOXY-1-(CARBOXYMETHOXY)-2-HYDROXYETHOXY]-3-HYDROXY-5-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID;DA-70527;6-((4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-(2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy)-3-hydroxy-5-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid;

标识符

InChIKey:
VYVPIFXAYNIMKK-UHFFFAOYSA-N
Inchi:
InChI=1S/C53H82O25/c1-48(2)14-16-53(47(70)78-45-35(63)33(61)31(59)25(20-55)73-45)17-15-51(6)22(23(53)18-48)8-9-27-50(5)12-11-28(49(3,4)26(50)10-13-52(27,51)7)74-46-40(77-44-34(62)32(60)30(58)24(19-54)72-44)38(36(64)39(76-46)42(68)69)75-43(37(65)41(66)67)71-21-29(56)57/h8,23-28,30-40,43-46,54-55,58-65H,9-21H2,1-7H3,(H,56,57)(H,66,67)(H,68,69)
SMILES:
C1(C)(C)CC2C3=CCC4C5(C)CCC(OC6C(OC7OC(CO)C(O)C(O)C7O)C(OC(OCC(O)=O)C(O)C(=O)O)C(O)C(C(=O)O)O6)C(C)(C)C5CCC4(C)C3(C)CCC2(C(OC2C(O)C(O)C(O)C(CO)O2)=O)CC1

牛膝皂苷D(168009-91-4)物化性质

计算特性

  • 精确分子量 : 1118.51451810g/mol
  • 氢键供体数量 : 13
  • 氢键受体数量 : 25
  • 可旋转化学键数量 : 17
  • 同位素质量 : 1118.51451810g/mol
  • 重原子数量 : 78
  • 复杂度 : 2240
  • 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 : 25
  • 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) : 1.8
  • 拓扑分子极性表面积 : 405Ų