159407-52-0 (油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1;2)-O-b-D-吡喃木糖基-(1;4)-O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-b-D-吡喃木糖基)氧基]-23-羟基-(3b,4a)-(9CI),Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®2)-O-b-D-xylopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®4)-b-D-xylopyranosyl)oxy]-23-hydroxy-, (3b,4a)- (9CI))

CAS号:
159407-52-0
中文名称:
油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1;2)-O-b-D-吡喃木糖基-(1;4)-O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-b-D-吡喃木糖基)氧基]-23-羟基-(3b,4a)-(9CI)
英文名称:
Olean-12-en-28-oicacid, 3-[(O-b-D-glucopyranosyl-(1®2)-O-b-D-xylopyranosyl-(1®4)-O-6-deoxy-a-L-mannopyranosyl-(1®4)-b-D-xylopyranosyl)oxy]-23-hydroxy-, (3b,4a)- (9CI)
分子式:
C53H86O22
分子量:
1075.23675966263

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1;2)-O-b-D-吡喃木糖基-(1;4)-O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-b-D-吡喃木糖基)氧基]-23-羟基-(3b,4a)-(9CI)(159407-52-0)名称与标识符

名称

英文别名:
1,1a,6,6a-tetrahydrocyclopropa[a]indene;2)-O-b-D-xylopyranosyl-(1®3-O-(Glucopyranosyl-1-2-xylopyranosyl-1-4-rhamnopyranosyl-1-4-xylopyranosyl)-3,23-dihydroxy-delta(12)-oleanen-28-carboxylic acid;4)-b-D-xylopyranosyl)oxy]-23-hydroxy-, (3b,4a)- (9CI);4)-O-6-deoxy-a-L-mannopyranosyl-(1®Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1->2)-O-beta-D-xylopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-beta-D-xylopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-;Transsylvanoside B;159407-52-0;

标识符

InChIKey:
NGAGFMFFVYLRPZ-BTCOKJEUSA-N
Inchi:
1S/C53H86O22/c1-23-41(74-46-42(36(61)33(58)27(20-55)71-46)75-45-39(64)35(60)32(57)26(19-54)70-45)37(62)40(65)44(69-23)72-28-21-68-43(38(63)34(28)59)73-31-11-12-49(4)29(50(31,5)22-56)10-13-52(7)30(49)9-8-24-25-18-48(2,3)14-16-53(25,47(66)67)17-15-51(24,52)6/h8,23,25-46,54-65H,9-22H2,1-7H3,(H,66,67)/t23-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1
SMILES:
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[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CCC(C)(C)C[C@H]5C4=CC[C@@H]32)[C@]1(C)CO

油酸-12-烯-28-油酸,3-[(O-b-D-吡喃葡萄糖基-(1;2)-O-b-D-吡喃木糖基-(1;4)-O-6-脱氧-a-L-吡喃甘露糖基-(1;4)-b-D-吡喃木糖基)氧基]-23-羟基-(3b,4a)-(9CI)(159407-52-0)物化性质

计算特性

  • 精确分子量 : 1074.56107437g/mol
  • 氢键供体数量 : 13
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 12
  • 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 : 28
  • 不确定原子立构中心数量 : 0
  • 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) : 0.5
  • 拓扑分子极性表面积 : 354Ų