110906-83-7 (CID 133556261,CID 133556261)

CAS号:
110906-83-7
中文名称:
CID 133556261
英文名称:
CID 133556261
分子式:
C25H36O12
分子量:
528.546149253845
植物源:

CID 133556261(110906-83-7)名称与标识符

名称

英文别名:
b-D-Glucopyranoside,(1aR,1bS,2S,5aS,6R,6aS)-1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadienyl]oxy]-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-2-yl(9CI);b-D-Glucopyranoside,1a,1b,2,5a,6,6a-hexahydro-5a-hydroxy-6-[(6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadienyl)oxy]-1a-methyloxireno[4,5]cyclopenta[1,2-c]pyran-2-yl,[1aR-[1aa,1bb,2b,5ab,6b(2E,6S*),6aa]]-;Kickxioside;Oxireno[4,5]cyclopenta[1,2-c]pyran, b-D-glucopyranoside deriv.;CID 133556261;110906-83-7;ACon0_000015;AKOS040736323;ACon1_000140;BRD-K33010381-001-01-2;NCGC00180843-01;[(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate;MEGxp0_001093;NCGC00180843-03;[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate;CHEBI:182912;

标识符

InChIKey:
PRWWZXHOHQRKDQ-KOGXEPQGSA-N
Inchi:
1S/C25H36O12/c1-5-23(3,31)8-6-7-12(2)20(30)35-19-18-24(4,37-18)17-22(33-10-9-25(17,19)32)36-21-16(29)15(28)14(27)13(11-26)34-21/h5,7,9-10,13-19,21-22,26-29,31-32H,1,6,8,11H2,2-4H3/b12-7+/t13-,14-,15+,16-,17-,18+,19-,21+,22+,23-,24-,25+/m0/s1
SMILES:
O1[C@@H]2[C@@H]([C@]3(C=CO[C@@H]([C@H]3[C@]12C)O[C@@H]1[C@H]([C@@H]([C@H]([C@H](CO)O1)O)O)O)O)OC(/C(=C/CC[C@@](C=C)(C)O)/C)=O

CID 133556261(110906-83-7)物化性质

计算特性

  • 精确分子量 : 528.22067658g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 10
  • 同位素质量 : 528.22067658g/mol
  • 重原子数量 : 37
  • 复杂度 : 952
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 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
  • 拓扑分子极性表面积 : 188