480-76-2 (夹可灵,Jacoline)

夹可灵(480-76-2)名称与标识符

名称

中文别名:
夹可灵;
英文别名:
JACOLINE;FMWJEBGSMAOQNN-UHFFFAOYSA-N;USC51AR5V5;Q27291244;Unii-usc51AR5V5;DTXSID40963983;3,6-dihydroxy-3-(1-hydroxyethyl)-5,6-dimethyl-3,4,5,6,9,9a1,11,13,14,14a-decahydro-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione;480-76-2;12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione #;AKOS040734871;NS00121360;12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione;4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione;CHEBI:136452;(15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione;FS-6736;(3S,5R,6R,14aR,14bR)-3,6-dihydroxy-3-[(1R)-1-hydroxyethyl]-5,6-dimethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione;Senecionan-11,16-dione, 15,20-dihydro-12,15,20-trihydroxy-, (15alpha,20R)-;(4aR,7S,9R,10R,13bR)-7,10-Dihydroxy-7-((R)-1-hydroxy-ethyl)-9,10-dimethyl-2,3,4,4a,7,8,9,10,13,13b-decahydro-5,12-dioxa-2a-aza-cyclododeca[cd]pentalene-6,11-dione;A902555;SENECIONAN-11,16-DIONE, 15,20-DIHYDRO-12,15,20-TRIHYDROXY-, (15.ALPHA.,20R)-;(1R,4R,6R,7S,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione;(3S,5R,6R,14aR,14bR)-3,6-dihydroxy-3-((1R)-1-hydroxyethyl)-5,6-dimethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro(1,6)dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione;(1,6)Dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione, 3,4,5,6,9,11,13,14,14a,14b-decahydro-3,6-dihydroxy-3-((1R)-1-hydroxyethyl)-5,6-dimethyl-, (3R,5R,6S,14aR,14bR)-;4,7-dihydroxy-4-(1-hydroxyethyl)-6,7-dimethyl-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-ene-3,8-dione;

标识符

InChIKey:
FMWJEBGSMAOQNN-UHFFFAOYSA-N
Inchi:
1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3
SMILES:
O1C(C(C(C)O)(CC(C)C(C)(C(=O)OCC2=CCN3CCC1C32)O)O)=O

夹可灵(480-76-2)物化性质

实验特性

  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 369.17875220g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 1
  • 同位素质量 : 369.17875220g/mol
  • 重原子数量 : 26
  • 复杂度 : 635
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 6
  • 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) : -0.1
  • 拓扑分子极性表面积 : 117

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