156980-30-2 (油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-3)-O-[b-D-吡喃木糖基-(1-2)]-α-L-吡喃阿拉伯糖基)氧基],(3b)-(9CI),Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®3)-O-[b-D-xylopyranosyl-(1®2)]-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI))

CAS号:
156980-30-2
中文名称:
油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-3)-O-[b-D-吡喃木糖基-(1-2)]-α-L-吡喃阿拉伯糖基)氧基],(3b)-(9CI)
英文名称:
Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®3)-O-[b-D-xylopyranosyl-(1®2)]-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI)
分子式:
C46H74O16
分子量:
883.07017660141

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-3)-O-[b-D-吡喃木糖基-(1-2)]-α-L-吡喃阿拉伯糖基)氧基],(3b)-(9CI)(156980-30-2)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-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,;(3beta,5xi,18alpha)-3-{[alpha-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->2)]-alpha-L-arabinopyranosyl]oxy}olean-12-en-28-oic acid;2)]-a-L-arabinopyranosyl)oxy]-, (3b)-;2)]-a-L-arabinopyranosyl)oxy]-, (3b)- (9CI);Elatoside E;Olean-12-en-28-oic acid, 3-((o-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy), (3beta)-;Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-, (3beta)-;156980-30-2;(4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;DTXSID301107537;CHEBI:185256;AKOS040763086;(3beta)-3-[(O-beta-D-Glucopyranosyl-(1-->3)-O-[beta-D-xylopyranosyl-(1-->2)]-alpha-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid;Tarasaponin III;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;

标识符

InChIKey:
QISCHUABGXFSHX-JZBACSTASA-N
Inchi:
1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25+,26-,27?,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,43+,44-,45-,46+/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](CO1)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-(1-3)-O-[b-D-吡喃木糖基-(1-2)]-α-L-吡喃阿拉伯糖基)氧基],(3b)-(9CI)(156980-30-2)物化性质

计算特性

  • 精确分子量 : 882.49768627g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 8
  • 同位素质量 : 882.49768627g/mol
  • 重原子数量 : 62
  • 复杂度 : 1690
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 20
  • 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
  • 拓扑分子极性表面积 : 255Ų

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1-3)-O-[b-D-吡喃木糖基-(1-2)]-α-L-吡喃阿拉伯糖基)氧基],(3b)-(9CI)(156980-30-2)推荐厂家 更多厂家(7)