育亨班-16-羧酸,17-羟基-9-甲氧基-,甲酯,(3b,16b,17b,20a)- | 1055-75-0
育亨班-16-羧酸,17-羟基-9-甲氧基-,甲酯,(3b,16b,17b,20a)-
Yohimban-16-carboxylicacid, 17-hydroxy-9-methoxy-, methyl ester, (3b,16b,17b,20a)-
1055-75-0
C22H28N2O4
384.46872
名称和标识符
InChIKey |
WMMZYEBFJWWUJX-UHFFFAOYSA-N |
Inchi |
InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1 |
SMILES |
COC(C1C(O)CCC2CN3CCC4C5C(OC)=CC=CC=5NC=4C3CC12)=O |
别名信息
- 英文别名 -
- Yohimban-16-carboxylicacid, 17-hydroxy-9-methoxy-, methyl ester, (3b,16b,17b,20a)-
- venenatine
- methyl (3beta,16beta,17beta,20alpha)-17-hydroxy-9-methoxyyohimban-16-carboxylate
- methyl 17-hydroxy-9-methoxyyohimban-16-carboxylate
- NSC 339139
- Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-
- Venenatine methiodide
- (3β,20α)-17β-Hydroxy-9-methoxyyohimban-16β-carboxylic acid methyl ester
- DTXSID60909565
- NSC-339139
- Methyl 17-hydroxy-9-methoxyyohimban-16-carboxylate
- CHEMBL1997080
- NSC339139
- 1055-75-0
- methyl hydroxy(methoxy)[?]carboxylate
- VENETINE
- Methyl 18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
- Nsc 339139
- NSC683685
- Venenatine
- AKOS040754348
- NSC-683685
- BDBM50562136
- CHEMBL4752387
物化性质
实验特性
LogP |
2.59360 |
PSA |
74.79 |
折射率 |
1.647 |
沸点 |
571.3°Cat760mmHg |
闪点 |
299.3°C |
颜色与性状 |
Solid powder |
密度 |
1.32 |
计算特性
精确分子量 |
384.20504 |
氢键供体数量 |
2 |
氢键受体数量 |
5 |
可旋转化学键数量 |
3 |
同位素质量 |
384.204907 |
重原子数量 |
28 |
复杂度 |
601 |
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 |
5 |
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) |
2.9 |
拓扑分子极性表面积 |
74.8 |