75056-11-0 ([1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-,[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione,3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methylene-,12-oxide, (3Z,6S,14aR,14bR)-)

CAS号:
75056-11-0
中文名称:
[1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-
英文名称:
[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione,3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methylene-,12-oxide, (3Z,6S,14aR,14bR)-
分子式:
C18H23NO7
分子量:
365.377725839615

[1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-(75056-11-0)名称与标识符

名称

英文别名:
[1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione,3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-(hydroxymethyl)-5-methylene-,12-oxide, (3Z,6S,14aR,14bR)-;riddelline N-oxide;(1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione;Senecionan-11,16-dione, 13,19-didehydro-12,18-dihydroxy-, 4-oxide;75056-11-0;FS-6776;(3Z,6S,14aR,14bR)-3-ethylidene-6-hydroxy-6-(hydroxymethyl)-5-methylidene-12-oxo-3,4,5,6,11,12,13,14,14a,14b-decahydro-9H-12lambda(5)-[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione;DTXSID501315962;CHEBI:136421;AKOS040734406;(15Z)-12,18-dihydroxy-13,19-didehydrosenecionan-11,16-dione 4-oxide;1ST173629;Riddelliine N-oxide;Riddelliine N-oxide\\, Riddelline N-oxide;

标识符

InChIKey:
NPENPMDVCQGSSO-AHPXGCJSSA-N
Inchi:
1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
SMILES:
O1C(/C(=C\C)/CC(=C)[C@](CO)(C(=O)OCC2=CC[N+]3(CC[C@@H]1[C@H]32)[O-])O)=O

[1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-(75056-11-0)物化性质

计算特性

  • 精确分子量 : 365.14745207g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 1
  • 同位素质量 : 365.14745207g/mol
  • 重原子数量 : 26
  • 复杂度 : 712
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 3
  • 不确定原子立构中心数量 : 1
  • 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) : -0.4
  • 拓扑分子极性表面积 : 111Ų

[1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-(75056-11-0)推荐厂家 更多厂家(6)

[1,6]二氧酰基环十二烷基[2,3,4-gh]吡咯嗪-2,7-二酮,3-亚乙基-3,4,5,6,9,11,13,14,14a,14b-十氢-6-羟基-6-(羟甲基)-5-亚甲基-,12-氧化物,(3Z,6S,14aR,14bR)-(75056-11-0)相关文献