112468-35-6 (齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;2)-O-b-D-吡喃葡萄糖基-(1;2)-O-[b-D-吡喃葡萄糖基-(1;3)]-b-D-吡喃葡萄糖基)氧基]-13,28-环氧-16-羟基-(3b,16a,20b)-(9CI),Oleanan-29-al,3-[(O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-b-D-glucopyranosyl)oxy]-13,28-epoxy-16-hydroxy-,(3b,16a,20b)- (9CI))

CAS号:
112468-35-6
中文名称:
齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;2)-O-b-D-吡喃葡萄糖基-(1;2)-O-[b-D-吡喃葡萄糖基-(1;3)]-b-D-吡喃葡萄糖基)氧基]-13,28-环氧-16-羟基-(3b,16a,20b)-(9CI)
英文名称:
Oleanan-29-al,3-[(O-6-deoxy-a-L-mannopyranosyl-(1®2)-O-b-D-glucopyranosyl-(1®2)-O-[b-D-glucopyranosyl-(1®3)]-b-D-glucopyranosyl)oxy]-13,28-epoxy-16-hydroxy-,(3b,16a,20b)- (9CI)
分子式:
C54H88O23
分子量:
1105.26274013519

齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;2)-O-b-D-吡喃葡萄糖基-(1;2)-O-[b-D-吡喃葡萄糖基-(1;3)]-b-D-吡喃葡萄糖基)氧基]-13,28-环氧-16-羟基-(3b,16a,20b)-(9CI)(112468-35-6)名称与标识符

名称

英文别名:
paridiformoside;(3beta,16alpha,20beta)-3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al;2)-O-b-D-glucopyranosyl-(1®3-((O-6-Decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxyoleanan-29-al (3beta,16alpha,20beta)-;3)]-b-D-glucopyranosyl)oxy]-13,28-epoxy-16-hydroxy-,(3b,16a,20b)- (9CI);Oleanan-29-al, 3-((O-6-decoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl)oxy)-13,28-epoxy-16-hydroxy-, (3beta,16alpha,20beta)-;112468-35-6;

标识符

InChIKey:
IFUZRXARAGLJFJ-GTLZPBAUSA-N
Inchi:
1S/C54H88O23/c1-23-32(60)35(63)38(66)44(70-23)75-41-26(20-57)73-47(43(77-46-40(68)37(65)34(62)25(19-56)72-46)42(41)76-45-39(67)36(64)33(61)24(18-55)71-45)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h21,23-47,55-57,59-68H,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-,47+,49+,50-,51+,52-,53?,54?/m0/s1
SMILES:
O1CC23CC[C@](C=O)(C)C[C@@H]2C21CC[C@@H]1[C@@]4(C)CC[C@@H](C(C)(C)C4CC[C@@]1(C)[C@]2(C)C[C@H]3O)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[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

齐墩果烷-29-al,3-[(O-6-脱氧-a-L-吡喃甘露糖基-(1;2)-O-b-D-吡喃葡萄糖基-(1;2)-O-[b-D-吡喃葡萄糖基-(1;3)]-b-D-吡喃葡萄糖基)氧基]-13,28-环氧-16-羟基-(3b,16a,20b)-(9CI)(112468-35-6)物化性质

实验特性

  • PSA : 363.13

计算特性

  • 精确分子量 : 1104.57174
  • 氢键供体数量 : 13
  • 氢键受体数量 : 23
  • 可旋转化学键数量 : 12
  • 同位素质量 : 1104.57163905g/mol
  • 重原子数量 : 77
  • 复杂度 : 2110
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 28
  • 不确定原子立构中心数量 : 3
  • 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) : -1.3
  • 拓扑分子极性表面积 : 363Ų