125309-99-1 (b-D-吡喃葡萄糖苷,(3b,6a,12b)-20-(b-D-吡喃葡萄糖苷氧基)-3,12,24-三羟基DAMMAR-22-en-6-yl2-O-(6-脱氧-a-L-吡喃甘露糖基)-(9CI),b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI))

CAS号:
125309-99-1
中文名称:
b-D-吡喃葡萄糖苷,(3b,6a,12b)-20-(b-D-吡喃葡萄糖苷氧基)-3,12,24-三羟基DAMMAR-22-en-6-yl2-O-(6-脱氧-a-L-吡喃甘露糖基)-(9CI)
英文名称:
b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI)
分子式:
C47H80O19
分子量:
949.126717567444

b-D-吡喃葡萄糖苷,(3b,6a,12b)-20-(b-D-吡喃葡萄糖苷氧基)-3,12,24-三羟基DAMMAR-22-en-6-yl2-O-(6-脱氧-a-L-吡喃甘露糖基)-(9CI)(125309-99-1)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-(9CI);(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-17-[(E,2S)-5-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-4,4,10,14-;b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-y...;b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl2-O-(6-deoxy-a-L-mannopyranosy;majoroside F5;(6β,8xi,9xi,12α,13xi,14β,17β)-17-[(1S,2E)-1-(β-D-glucopyranosyloxy)-4-hydroxy-1,5-dimethylhex-2-en-1-yl]-3,12-dihydroxy-4,4,10,14-tetramethylgonan-6-yl 2-O-(6-deoxy-α-L-ma;beta-D-Glucopyranoside, (3beta,6alpha,12beta)-20-(beta-D-glucopyranosyloxy)-3,12,24-trihydroxydammar-22-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-;Dammar-22(23)-ene-3,6,12,20,24-pentaol-(20-O-glucopyranosyl)-6-O-rhamnopyranosyl(1-2)-glucopyranoside;125309-99-1;

标识符

InChIKey:
HJAUCZRAVQFECY-OTIXWKDFSA-N
Inchi:
1S/C47H80O19/c1-19(2)24(50)10-14-47(8,66-42-38(60)35(57)32(54)27(17-48)63-42)21-9-12-45(6)23-16-26(40-44(4,5)29(52)11-13-46(40,7)22(23)15-25(51)30(21)45)62-43-39(36(58)33(55)28(18-49)64-43)65-41-37(59)34(56)31(53)20(3)61-41/h10,14,19-43,48-60H,9,11-13,15-18H2,1-8H3/b14-10+/t20-,21?,22?,23?,24?,25-,26+,27+,28+,29?,30?,31-,32+,33+,34+,35-,36-,37+,38+,39+,40?,41-,42-,43+,45+,46+,47-/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]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@@H]1CC2C(C[C@@H](C3C([C@@](/C=C/C(C(C)C)O)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)CC[C@]23C)O)[C@@]2(C)CCC(C(C)(C)C21)O

b-D-吡喃葡萄糖苷,(3b,6a,12b)-20-(b-D-吡喃葡萄糖苷氧基)-3,12,24-三羟基DAMMAR-22-en-6-yl2-O-(6-脱氧-a-L-吡喃甘露糖基)-(9CI)(125309-99-1)物化性质

实验特性

  • PSA : 318.37
  • 折射率 : 1.62
  • 沸点 : 1045.6°Cat760mmHg
  • 闪点 : 586.2°C
  • 密度 : 1.41

计算特性

  • 精确分子量 : 948.5295
  • 氢键供体数量 : 13
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 12
  • 同位素质量 : 948.52938
  • 重原子数量 : 66
  • 复杂度 : 1670
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 21
  • 不确定原子立构中心数量 : 6
  • 确定化学键立构中心数量 : 1
  • 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) : -0.2
  • 拓扑分子极性表面积 : 318