73385-56-5 (甲基(16Z,19E)-16-(羟亚甲基)-4,21-二氢coryn-19-en-4-ium-17-oate,methyl (16Z,19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate)

CAS号:
73385-56-5
中文名称:
甲基(16Z,19E)-16-(羟亚甲基)-4,21-二氢coryn-19-en-4-ium-17-oate
英文名称:
methyl (16Z,19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate
分子式:
C21H23N2O3
分子量:
351.418925523758

甲基(16Z,19E)-16-(羟亚甲基)-4,21-二氢coryn-19-en-4-ium-17-oate(73385-56-5)名称与标识符

名称

英文别名:
methyl (16Z,19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate;methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate;C03677;1H-INDOLO(2,3-A)QUINOLIZIN-5-IUM, 3-ETHYLIDENE-2,3,6,7,12,12B-HEXAHYDRO-2-(1-(HYDROXYMETHYLENE)-2-METHOXY-2-OXOETHYL)-, (2S-(2.ALPHA.(E),3E,12B.BETA.))-;73385-56-5;methyl (19E)-16-(hydroxymethylidene)coryna-4(21),19-dien-4-ium-17-oate;methyl (19E)-16-(hydroxymethylidene)-4,21-didehydrocoryn-19-en-4-ium-17-oate;Z3D2Q8C832;Corynanium, 4,16,17,19,20,21-hexadehydro-17-hydroxy-16-(methoxycarbonyl)-, (16E,19E)-;Q19596766;CHEBI:17294;1H-Indolo(2,3-a)quinolizin-5-ium, 3-ethylidene-2,3,6,7,12,12b-hexahydro-2-(1-(hydroxymethylene)-2-methoxy-2-oxoethyl)-, (2S-(2alpha(E),3E,12bbeta))-;SCHEMBL23658250;DTXSID90415063;4,21-Dehydro-16E,19E-geissoschizine;UNII-Z3D2Q8C832;4,21-Dehydrogeissoschizine;

标识符

InChIKey:
CUHFIPBCFIPFJM-JXSBNBLESA-O
Inchi:
1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1
SMILES:
O(C)C(/C(=C\O)/[C@@H]1/C(=C\C)/C=[N+]2CCC3C4C=CC=CC=4NC=3[C@@H]2C1)=O

甲基(16Z,19E)-16-(羟亚甲基)-4,21-二氢coryn-19-en-4-ium-17-oate(73385-56-5)物化性质

计算特性

  • 精确分子量 : 351.17086760g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 3
  • 同位素质量 : 351.17086760g/mol
  • 重原子数量 : 26
  • 复杂度 : 666
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 2
  • 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 : 65.3Ų

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