137551-42-9 (齐墩果酸-12-en-28-oicacid,3-[(O-b-D-吡喃半乳糖基-(1,4)-O-6-脱氧-a-L-吡喃甘露糖基-(1,4)-a-L-吡喃阿拉伯糖基)氧基]-16-羟基-(3b,16a)-(9CI),Olean-12-en-28-oicacid, 3-[(O-b-D-galactopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®4)-a-L-arabinopyranosyl)oxy]-16-hydroxy-, (3b,16a)- (9CI))

CAS号:
137551-42-9
中文名称:
齐墩果酸-12-en-28-oicacid,3-[(O-b-D-吡喃半乳糖基-(1,4)-O-6-脱氧-a-L-吡喃甘露糖基-(1,4)-a-L-吡喃阿拉伯糖基)氧基]-16-羟基-(3b,16a)-(9CI)
英文名称:
Olean-12-en-28-oicacid, 3-[(O-b-D-galactopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®4)-a-L-arabinopyranosyl)oxy]-16-hydroxy-, (3b,16a)- (9CI)
分子式:
C47H76O17
分子量:
913.096157073975

齐墩果酸-12-en-28-oicacid,3-[(O-b-D-吡喃半乳糖基-(1,4)-O-6-脱氧-a-L-吡喃甘露糖基-(1,4)-a-L-吡喃阿拉伯糖基)氧基]-16-羟基-(3b,16a)-(9CI)(137551-42-9)名称与标识符

名称

英文别名:
deutzicoside B;(3beta,5xi,16alpha,18alpha)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[alpha-D-galactopyranosyl-(1->3)]-alpha-L-arabinopyranosyl]oxy}-16-hydroxyolean-12-en-28-oic acid;4)-a-L-arabinopyranosyl)oxy]-16-hydroxy-, (3b,16a)- (9CI);4)-O-6-deoxy-a-L-mannopyranosyl-(1®Echinocystic acid-3-O-(galactopyranosyl(1-4)-rhamnopyranosyl(1-4))-arabinopyranoside;Olean-12-en-28-oic acid, 3-((O-beta-D-galactopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha)-;137551-42-9;(4aR,5R,6aR,6aS,6bR,10S,12aR,14bR)-5-hydroxy-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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:
KIGBZBGUCRFANQ-IEBUKCNUSA-N
Inchi:
1S/C47H76O17/c1-21-30(51)32(53)34(55)38(60-21)64-37-36(63-39-35(56)33(54)31(52)25(19-48)61-39)24(49)20-59-40(37)62-29-12-13-44(6)26(43(29,4)5)11-14-45(7)27(44)10-9-22-23-17-42(2,3)15-16-47(23,41(57)58)28(50)18-46(22,45)8/h9,21,23-40,48-56H,10-20H2,1-8H3,(H,57,58)/t21-,23+,24-,25+,26?,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39+,40-,44-,45+,46+,47+/m0/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](C)O1)O)O)O)[C@H]1CC[C@@]2(C)C(C1(C)C)CC[C@@]1(C)[C@]3(C)C[C@H]([C@@]4(C(=O)O)CCC(C)(C)C[C@@H]4C3=CC[C@@H]12)O

齐墩果酸-12-en-28-oicacid,3-[(O-b-D-吡喃半乳糖基-(1,4)-O-6-脱氧-a-L-吡喃甘露糖基-(1,4)-a-L-吡喃阿拉伯糖基)氧基]-16-羟基-(3b,16a)-(9CI)(137551-42-9)物化性质

实验特性

  • PSA : 274.75

计算特性

  • 精确分子量 : 912.50838
  • 氢键供体数量 : 10
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 8
  • 同位素质量 : 912.50825095g/mol
  • 重原子数量 : 64
  • 复杂度 : 1760
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 22
  • 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) : 2.7
  • 拓扑分子极性表面积 : 275Ų