35920-91-3 ((3beta,22S,25S)-26-(β-D-吡喃葡萄糖基氧基)-22,25-环氧呋喃-5-烯-3-基6-脱氧-α-L-吡喃甘露糖基-(1->4)-[β-D-吡喃葡萄糖基-(1->3)-β-D-吡喃葡萄糖基-(1->2)]-β-D-吡喃葡萄糖苷,(3beta,22S,25S)-26-(beta-D-glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside)

CAS号:
35920-91-3
中文名称:
(3beta,22S,25S)-26-(β-D-吡喃葡萄糖基氧基)-22,25-环氧呋喃-5-烯-3-基6-脱氧-α-L-吡喃甘露糖基-(1->4)-[β-D-吡喃葡萄糖基-(1->3)-β-D-吡喃葡萄糖基-(1->2)]-β-D-吡喃葡萄糖苷
英文名称:
(3beta,22S,25S)-26-(beta-D-glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside
分子式:
C57H92O28
分子量:
1225.32360172272
植物源:

(3beta,22S,25S)-26-(β-D-吡喃葡萄糖基氧基)-22,25-环氧呋喃-5-烯-3-基6-脱氧-α-L-吡喃甘露糖基-(1->4)-[β-D-吡喃葡萄糖基-(1->3)-β-D-吡喃葡萄糖基-(1->2)]-β-D-吡喃葡萄糖苷(35920-91-3)名称与标识符

名称

英文别名:
(3beta,22S,25S)-26-(beta-D-glucopyranosyloxy)-22,25-epoxyfurost-5-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->2)]-beta-D-glucopyranoside;35920-91-3;DTXSID40331648;AC1L9BU2;Avenacoside B;AVENACOSIDEB;beta-D-Glucopyranoside, (3beta,22alpha,25S)-22,25-epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-[O-beta-D-glucopyranosyl-(1-->3)-beta-D-glucopyranosyl-(1-->2)]-;

标识符

InChIKey:
KSQDOQZKXFUZMV-ZRCSLNBESA-N
Inchi:
1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(44(72)46(32(19-61)80-53)81-50-42(70)38(66)34(62)22(2)75-50)83-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1
SMILES:
O1[C@]2(CC[C@@](C)(CO[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

(3beta,22S,25S)-26-(β-D-吡喃葡萄糖基氧基)-22,25-环氧呋喃-5-烯-3-基6-脱氧-α-L-吡喃甘露糖基-(1->4)-[β-D-吡喃葡萄糖基-(1->3)-β-D-吡喃葡萄糖基-(1->2)]-β-D-吡喃葡萄糖苷(35920-91-3)物化性质

计算特性

  • 精确分子量 : 1224.57751227g/mol
  • 氢键供体数量 : 16
  • 氢键受体数量 : 28
  • 可旋转化学键数量 : 15
  • 同位素质量 : 1224.57751227g/mol
  • 重原子数量 : 85
  • 复杂度 : 2310
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 36
  • 不确定原子立构中心数量 : 0
  • 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) : -3.6
  • 拓扑分子极性表面积 : 434Ų