10H,21H-1,21:10,12-Diethano-19aH,20bH-dipyrrolo[3,2-f:3',2'-f'][1,5]diazocino[3,2,1-jk:7,6,5-j'k']dicarbazole,23,26-diethylidene-2,3,11,11a,13,14,22,22a-octahydro-, (3aS,10S,11aS,12S,14aS,19aS,20bS,21S,22aS,23E,26E)-
- 中文别名:(3aR,9Z,10S,11aS,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-二亚乙基-2,3,11,11a,13,14,22,22a-八氢-10H,19aH,20bH,21H-1,21:10,12-二乙基桥二吡咯并[3,2-f:3,2-f\'][1,5]二吖辛因并[3,2,1-jk:7,6,5-j\'k\']二咔唑
- 中文释义:(3aR,9Z,10S,11aS,14aR,19aS,20Z,20bS,21S,22aS,23E,26E)-23,26-二亚乙基-2,3,11,11a,13,14,22,22a-八氢-10H,19aH,20bH,21H-1,21:10,12-二乙基桥二吡咯并[3,2-f:3,2-f\'][1,5]二吖辛因并[3,2,1-jk:7,6,5-j\'k\']二咔唑
- 英文别名:Nortoxiferine,dihydro-(6CI,8CI);
Bisnordihydrotoxiferine;
Nordihydrotoxiferine;
Dihydronortoxiferine;
Dihydronortoxiferine I;
Bisnor;
4,4'-Didemethyl-18,18'-dideoxytoxiferine I;
Toxiferine I,4,4'-didemethyl-18,18'-dideoxy
- CAS No.:24163-58-4
- 分子式:
C38H40N4
- 分子量:552.762
- 精确分子量:552.32500
- PSA:12.96000
- InChI:The Key: XISKMNBBUQQBBE-SWFQZPKUSA-N
- 分子结构式:
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值(XlogP):4.3
2.氢键供体数量:0
3.氢键受体数量:4
4.可旋转化学键数量:0
5.互变异构体数量:无
6.拓扑分子极性表面积:13
7.重原子数量:42
8.表面电荷:0
9.复杂度:1250
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:8
13.确定化学键立构中心数量:4
14.不确定化学键立构中心数量:0
15.共价键单元数量:1