630-87-5 (箭头毒V,10H,21H-1,23:12,27-Dimethano-9,10:20,21-bis(epoxy[2]propeno)-9H,20H-dipyrrolo[2,3-d:2',3'-d'][1,5]diazocino[1,2,3-lm:5,6,7-l'm']dicarbazole,2,3,9a,11,11a,13,14,19a,20a,20b,22,22a-dodecahydro-,(1S,3aR,9R,9aR,10R,11aS,12S,14aR,19aR,20R,20aS,20bS,21R,22aS)-)

CAS号:
630-87-5
中文名称:
箭头毒V
英文名称:
10H,21H-1,23:12,27-Dimethano-9,10:20,21-bis(epoxy[2]propeno)-9H,20H-dipyrrolo[2,3-d:2',3'-d'][1,5]diazocino[1,2,3-lm:5,6,7-l'm']dicarbazole,2,3,9a,11,11a,13,14,19a,20a,20b,22,22a-dodecahydro-,(1S,3aR,9R,9aR,10R,11aS,12S,14aR,19aR,20R,20aS,20bS,21R,22aS)-
分子式:
C38H40N4O2
分子量:
584.749809265137

箭头毒V(630-87-5)名称与标识符

名称

中文别名:
箭头毒V;
英文别名:
10H,21H-1,23:12,27-Dimethano-9,10:20,21-bis(epoxy[2]propeno)-9H,20H-dipyrrolo[2,3-d:2',3'-d'][1,5]diazocino[1,2,3-lm:5,6,7-l'm']dicarbazole,2,3,9a,11,11a,13,14,19a,20a,20b,22,22a-dodecahydro-,(1S,3aR,9R,9aR,10R,11aS,12S,14aR,19aR,20R,20aS,20bS,21R,22aS)-;10H,21H-1,23:12,27-Dimethano-9,10:20,21-bis(epoxy[2]propeno)-9H,20H-dipyrrolo[2,3-d:2',3'-d'][1,5]diazocino[1,2,3-lm:5,6,7-l';Caracurine V;(1R,9R,16S,18R,19R,20S,21R,29R,36S,38R,39R,40S)-10,30-dioxa-8,15,28,35-tetrazatridecacyclo[33.5.2.215,21.01,36.02,7.08,40.09,19.013,18.016,21.020,28.022,27.029,39.033,38]tetratetraconta-2,4,6,12,22,24,26,32-octaene;630-87-5;C09100;CHEMBL380352;BDBM50025037;CHEBI:3382;Q27106055;

标识符

InChIKey:
CIRUUTNLDXXBKU-HCKBHOMASA-N
Inchi:
1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
SMILES:
O1CC=C2CN3CC[C@@]45C6C=CC=CC=6N6[C@H]7[C@@H]8[C@@H]9C(=CCO7)CN7CC[C@@]%10(C%11C=CC=CC=%11N([C@H]1[C@H]([C@H]2C[C@H]34)[C@H]65)[C@H]%108)[C@@H]7C9

箭头毒V(630-87-5)物化性质

实验特性

  • 折射率 : 1.793
  • 密度 : 1.48

计算特性

  • 精确分子量 : 584.31512653g/mol
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 0
  • 同位素质量 : 584.31512653g/mol
  • 重原子数量 : 44
  • 复杂度 : 1280
  • 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 : 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) : 3.9
  • 拓扑分子极性表面积 : 31.4Ų

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