88797-59-5 (Wallicoside,(3β,12β,14β,17α)-12-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxypregn-5-en-20-one)

CAS号:
88797-59-5
中文名称:
Wallicoside
英文名称:
(3β,12β,14β,17α)-12-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxypregn-5-en-20-one
分子式:
C61H98O26
分子量:
1247.41524267197

Wallicoside(88797-59-5)名称与标识符

名称

中文别名:
断节参苷;
英文别名:
Wallicoside;(3β,12β,14β,17α)-12-[(3,4-Dimethyl-1-oxo-2-pentenyl)oxy]-3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxypregn-5-en-20-one (ACI);88797-59-5;AKOS040762548;

标识符

InChIKey:
PFEUULJHPRIEOH-CTFRSXFOSA-N
Inchi:
1S/C61H98O26/c1-27(2)28(3)19-42(65)83-41-24-40-57(8)15-14-34(20-33(57)13-16-60(40,72)61(73)18-17-59(71,32(7)64)58(41,61)9)80-43-21-35(74-10)51(29(4)77-43)84-44-22-36(75-11)52(30(5)78-44)85-45-23-37(76-12)53(31(6)79-45)86-56-50(70)48(68)54(39(26-63)82-56)87-55-49(69)47(67)46(66)38(25-62)81-55/h13,19,27,29-31,34-41,43-56,62-63,66-73H,14-18,20-26H2,1-12H3/b28-19+/t29-,30-,31-,34+,35+,36+,37-,38-,39-,40-,41-,43+,44+,45+,46-,47+,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58-,59-,60+,61-/m1/s1
SMILES:
O[C@]12CC[C@@](O)(C(=O)C)[C@]1([C@@H](C[C@@H]1[C@]3(CC[C@@H](CC3=CC[C@]12O)O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@@H](CO)O4)[C@H](OC)C3)[C@@H](OC)C2)[C@@H](OC)C1)C)OC(=O)/C=C(\C)/C(C)C)C

Wallicoside(88797-59-5)物化性质

实验特性

  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 1246.63463323g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 26
  • 可旋转化学键数量 : 20
  • 同位素质量 : 1246.63463323g/mol
  • 重原子数量 : 87
  • 复杂度 : 2430
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 30
  • 不确定原子立构中心数量 : 0
  • 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) : -0.1
  • 拓扑分子极性表面积 : 366Ų

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Wallicoside(88797-59-5)参考资料

Reaxys RN:
PubChem CID: