125310-00-1 (b-D-吡喃葡萄糖苷,(3b,6a,12b)-20-(b-D-吡喃葡萄糖苷氧基)-3,12,25-三羟基-23-烯-6-基-2-O-(6-脱氧-a-L-吡喃甘露糖基)-,b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,25-trihydroxydammar-23-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-)

CAS号:
125310-00-1
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)-3,12,25-三羟基-23-烯-6-基-2-O-(6-脱氧-a-L-吡喃甘露糖基)-
英文名称:
b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,25-trihydroxydammar-23-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-
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)-3,12,25-三羟基-23-烯-6-基-2-O-(6-脱氧-a-L-吡喃甘露糖基)-(125310-00-1)名称与标识符

名称

英文别名:
b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,25-trihydroxydammar-23-en-6-yl2-O-(6-deoxy-a-L-mannopyranosyl)-;(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,10R,12S,14R,17S)-3,12-dihydroxy-17-[(E,2S)-6-hydroxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,10,14-;b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,25-trihydroxydammar-23-en-6-y...;b-D-Glucopyranoside, (3b,6a,12b)-20-(b-D-glucopyranosyloxy)-3,12,25-trihydroxydammar-23-en-6-yl2-O-(6-deoxy-a-L-mannopyranosy;majoroside F6;(6β,8xi,9xi,12α,13xi,14β,17β)-17-[(1S,3E)-1-(β-D-glucopyranosyloxy)-5-hydroxy-1,5-dimethylhex-3-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)-3,12,25-trihydroxydammar-23-en-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-;Dammar-23(24)-ene-3,6,12,20,25-pentaol-(20-O-glucopyranosyl)-6-O-rhamnopyranosyl(1-2)-glucopyranoside;125310-00-1;

标识符

InChIKey:
YZQKYCBDJBBTDZ-WFTANQRUSA-N
Inchi:
1S/C47H80O19/c1-20-30(52)33(55)36(58)40(61-20)65-38-35(57)32(54)27(19-49)64-42(38)62-25-17-23-22(46(7)15-11-28(51)44(4,5)39(25)46)16-24(50)29-21(10-14-45(23,29)6)47(8,13-9-12-43(2,3)60)66-41-37(59)34(56)31(53)26(18-48)63-41/h9,12,20-42,48-60H,10-11,13-19H2,1-8H3/b12-9+/t20-,21-,22?,23?,24-,25+,26+,27+,28?,29?,30-,31+,32+,33+,34-,35-,36+,37+,38+,39?,40-,41-,42+,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](C3[C@@H]([C@](C)(C/C=C/C(C)(C)O)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)-3,12,25-三羟基-23-烯-6-基-2-O-(6-脱氧-a-L-吡喃甘露糖基)-(125310-00-1)物化性质

实验特性

  • PSA : 318.37
  • 折射率 : 1.621
  • 沸点 : 1043.9°Cat760mmHg
  • 闪点 : 585.1°C
  • 密度 : 1.42

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 : 1690
  • 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 : 5
  • 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) : -0.5
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 318