111116-28-0 (b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基3-O-(6-脱氧-a-L-吡喃甘露糖基)-,4-[(2E)-3-(3,4-二羟基苯基)-2-丙酸酯]2-[(2S,3E,4S)-3-亚乙基-2-(b-D-吡喃葡萄糖基氧基)-3,4-二氢-5-(甲氧羰基)-2H-吡喃-4-乙酸酯],b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-,4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] 2-[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate])

CAS号:
111116-28-0
中文名称:
b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基3-O-(6-脱氧-a-L-吡喃甘露糖基)-,4-[(2E)-3-(3,4-二羟基苯基)-2-丙酸酯]2-[(2S,3E,4S)-3-亚乙基-2-(b-D-吡喃葡萄糖基氧基)-3,4-二氢-5-(甲氧羰基)-2H-吡喃-4-乙酸酯]
英文名称:
b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-,4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] 2-[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate]
分子式:
C46H58O25
分子量:
1010.93773698807

b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基3-O-(6-脱氧-a-L-吡喃甘露糖基)-,4-[(2E)-3-(3,4-二羟基苯基)-2-丙酸酯]2-[(2S,3E,4S)-3-亚乙基-2-(b-D-吡喃葡萄糖基氧基)-3,4-二氢-5-(甲氧羰基)-2H-吡喃-4-乙酸酯](111116-28-0)名称与标识符

名称

英文别名:
b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-,4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] 2-[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate];LogP;b-D-Glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-,4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] 2-[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(met;methyl (5Z,6S)-4-[2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-;Methyl (5Z,6S)-4-[2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate;Methyl (5Z,6S)-4-(2-((2R,3R,4S,5R,6R)-2-(2-(3,4-dihydroxyphenyl)ethoxy]-5-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-6-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-2-oxoethyl)-5-ethylidene-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate;Oleoacteoside;111116-28-0;

标识符

InChIKey:
GFUDEKPTNHEBOW-XAKYLXOMSA-N
Inchi:
1S/C46H58O25/c1-4-22-23(24(42(61)62-3)18-64-43(22)71-45-38(60)36(58)34(56)29(16-47)66-45)15-32(54)69-41-40(70-44-37(59)35(57)33(55)19(2)65-44)39(68-31(53)10-7-20-5-8-25(49)27(51)13-20)30(17-48)67-46(41)63-12-11-21-6-9-26(50)28(52)14-21/h4-10,13-14,18-19,23,29-30,33-41,43-52,55-60H,11-12,15-17H2,1-3H3/b10-7+,22-4-/t19-,23?,29+,30+,33-,34+,35+,36-,37+,38+,39+,40-,41+,43-,44-,45-,46+/m0/s1
SMILES:
O([C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)[C@@H]1[C@H]([C@H](OCCC2C=CC(=C(C=2)O)O)O[C@H](CO)[C@H]1OC(/C=C/C1C=CC(=C(C=1)O)O)=O)OC(CC1C(C(=O)OC)=CO[C@H](/C/1=C\C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

b-D-吡喃葡萄糖苷,2-(3,4-二羟基苯基)乙基3-O-(6-脱氧-a-L-吡喃甘露糖基)-,4-[(2E)-3-(3,4-二羟基苯基)-2-丙酸酯]2-[(2S,3E,4S)-3-亚乙基-2-(b-D-吡喃葡萄糖基氧基)-3,4-二氢-5-(甲氧羰基)-2H-吡喃-4-乙酸酯](111116-28-0)物化性质

实验特性

  • LogP : -2.28270
  • PSA : 386.27
  • 折射率 : 1.675
  • 沸点 : 1154°Cat760mmHg
  • 闪点 : 333.2°C
  • 密度 : 1.61

计算特性

  • 精确分子量 : 1010.32664
  • 氢键供体数量 : 12
  • 氢键受体数量 : 25
  • 可旋转化学键数量 : 20
  • 同位素质量 : 1010.326717
  • 重原子数量 : 71
  • 复杂度 : 1850
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 16
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 2
  • 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) : -1.7
  • 拓扑分子极性表面积 : 386