148179-90-2 (油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-4)-O-b-D-吡喃葡萄糖基-(1-4)-a-L-阿拉伯吡喃糖基)氧基],(3b)-(9CI),Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI))

CAS号:
148179-90-2
中文名称:
油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-4)-O-b-D-吡喃葡萄糖基-(1-4)-a-L-阿拉伯吡喃糖基)氧基],(3b)-(9CI)
英文名称:
Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®4)-O-b-D-glucopyranosyl-(1®4)-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI)
分子式:
C47H76O17
分子量:
913.096157073975

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-4)-O-b-D-吡喃葡萄糖基-(1-4)-a-L-阿拉伯吡喃糖基)氧基],(3b)-(9CI)(148179-90-2)名称与标识符

名称

英文别名:
(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10;3-O-(beta-D-Glucopyranosyl-1-4-beta-D-glucopyranosyl-1-4-alpha-L-arabinopyranosyl)oleanolic acid;3-O-(Glucopyranosyl-1-4-glucopyranosyl-1-4-arabinopyranosyl)oleanolic acid;3-O-(Glu-glu-ara)oleanolic acid;4)-a-L-arabinopyranosyl)oxy]-, (3b)- (;4)-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI);4)-O-b-D-glucopyranosyl-(1®Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-alpha-L-arabinopyranosyl)oxy)-, (3beta)-;148179-90-2;

标识符

InChIKey:
CZSSCQGYTZXTSU-KZJMCOEVSA-N
Inchi:
1S/C47H76O17/c1-42(2)14-16-47(41(57)58)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-40-37(64-39-35(56)33(54)31(52)26(20-49)61-39)36(24(50)21-59-40)63-38-34(55)32(53)30(51)25(19-48)60-38/h8,23-40,48-56H,9-21H2,1-7H3,(H,57,58)/t23-,24+,25-,26-,27?,28-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40+,44+,45-,46-,47+/m1/s1
SMILES:
O([C@H]1[C@@H]([C@H]([C@H](CO1)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)[C@H]1CC[C@@]2(C)C(CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@H]5C4=CC[C@@H]32)C1(C)C

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-4)-O-b-D-吡喃葡萄糖基-(1-4)-a-L-阿拉伯吡喃糖基)氧基],(3b)-(9CI)(148179-90-2)物化性质

计算特性

  • 精确分子量 : 912.508
  • 氢键供体数量 : 10
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 9
  • 同位素质量 : 912.508
  • 重原子数量 : 64
  • 复杂度 : 1740
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 21
  • 不确定原子立构中心数量 : 1
  • 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) : 2.8
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 275A^2