143016-77-7 (齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-O-[b-D-吡喃葡萄糖基-(1;2)]-a-L-吡喃阿拉伯糖基)氧基]-13,28-环氧-22-羟基-(3b,20b,22a)-,Oleanan-29-al,3-[(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-O-[b-D-glucopyranosyl-(1®2)]-a-L-arabinopyranosyl)oxy]-13,28-epoxy-22-hydroxy-,(3b,20b,22a)-)

CAS号:
143016-77-7
中文名称:
齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-O-[b-D-吡喃葡萄糖基-(1;2)]-a-L-吡喃阿拉伯糖基)氧基]-13,28-环氧-22-羟基-(3b,20b,22a)-
英文名称:
Oleanan-29-al,3-[(O-6-deoxy-a-L-mannopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-O-[b-D-glucopyranosyl-(1®2)]-a-L-arabinopyranosyl)oxy]-13,28-epoxy-22-hydroxy-,(3b,20b,22a)-
分子式:
C53H86O22
分子量:
1075.23675966263

齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-O-[b-D-吡喃葡萄糖基-(1;2)]-a-L-吡喃阿拉伯糖基)氧基]-13,28-环氧-22-羟基-(3b,20b,22a)-(143016-77-7)名称与标识符

名称

英文别名:
Ardicrenin;(3beta,5xi,13xi,17xi,18xi,22alpha)-22-hydroxy-29-oxo-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-;2)]-a-L-arabinopyranosyl)oxy]-13,28-epoxy-22-hydroxy-,(3b,20b,22a)-;4)-O-b-D-glucopyranosyl-(1®Cyclamiretin A-3-O-(alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-4))(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranoside;Oleanan-29-al, 3-((O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-13,28-epoxy-22-hydroxy-, (3beta,20beta,22alpha)-;143016-77-7;

标识符

InChIKey:
AWHOLZVUVDYTBG-AZDDWXAASA-N
Inchi:
1S/C53H86O22/c1-23-32(58)35(61)38(64)43(69-23)72-26-20-67-46(42(75-45-40(66)37(63)34(60)25(19-55)71-45)41(26)74-44-39(65)36(62)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)17-30(57)52(29,22-68-53)15-14-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27?,28+,29?,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,48-,49-,50+,51-,52?,53?/m0/s1
SMILES:
O1CC23[C@H](C[C@](C=O)(C)CC2C21CC[C@@H]1[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]1(C)[C@]2(C)CC3)O[C@H]1[C@@H]([C@H]([C@H](CO1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-O-b-D-吡喃葡萄糖基-(1;4)-O-[b-D-吡喃葡萄糖基-(1;2)]-a-L-吡喃阿拉伯糖基)氧基]-13,28-环氧-22-羟基-(3b,20b,22a)-(143016-77-7)物化性质

计算特性

  • 精确分子量 : 1074.56107437g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 11
  • 同位素质量 : 1074.56107437g/mol
  • 重原子数量 : 75
  • 复杂度 : 2060
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 26
  • 不确定原子立构中心数量 : 4
  • 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) : -0.6
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 343Ų