9-氟-11beta,21-二羟基孕甾-1,4,16-三烯-3,20-二酮 21-乙酸酯 | 1250-85-7
9-氟-11beta,21-二羟基孕甾-1,4,16-三烯-3,20-二酮 21-乙酸酯
21-Acetoxy-9a-fluoro-11b-hydroxypregna-1,4,16-triene-3,20-dione
1250-85-7
C23H27O5F
402.45588
名称和标识符
InChIKey |
YVPGZUWNVLRAKT-XYNXPQAZSA-N |
Inchi |
1S/C23H27FO5/c1-13(25)29-12-19(27)18-7-6-16-17-5-4-14-10-15(26)8-9-22(14,3)23(17,24)20(28)11-21(16,18)2/h7-10,16-17,20,28H,4-6,11-12H2,1-3H3/t16-,17-,20?,21-,22-,23?/m0/s1 |
SMILES |
CC(OCC(C1=CC[C@H]2[C@@H]3CCC4=CC(C=C[C@]4(C)[C@@]3(F)[C@H](C[C@]12C)O)=O)=O)=O |
别名信息
- 中文别名 -
- 21-乙酰氧基-9-氟-11-羟基孕甾-1,4,16-三烯-3,20-酮
- 21-乙酰氧基-9α-氟-11β-羟基孕甾-1,4,16-三烯-3,20-二酮
- 4-(2,6-二氯-4-嘧啶)吗啉
- 9-氟-11beta,21-二羟基孕甾-1,4,16-三烯-3,20-二酮 21-乙酸酯
- 英文别名 -
- Pregna-1,4,16-triene-3,20-dione,21-(acetyloxy)-9-fluoro-11-hydroxy-, (11b)-
- 21-Acetoxy-9α-fluoro-11β-hydroxypregna-1,4,16-triene-3,20-dione
- 9-fluoro-11beta,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate
- [2-[(8S,9R,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- EINECS 215-006-0
- 9-Fluoropregna-1,4,16-triene-11,21-diol-3,20-dione 21-acetate
- 21-Acetoxy-9alpha-fluoro-11beta-hydroxypregna-1,4,16-triene-3,20-dione
- SCHEMBL6323667
- 1250-85-7
- AKOS030254767
- 9-Fluoro-11beta,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate
- Pregna-1,4,16-triene-3,20-dione, 21-(acetyloxy)-9-fluoro-11-hydroxy-, (11beta)-
- DTXSID90154546
- NS00044926
- YVPGZUWNVLRAKT-XYNXPQAZSA-N
- 21-acetoxy-9alpha-fluoro-11beta-hydroxy-pregna-1,4,16-triene-3,20-dione
物化性质
实验特性
LogP |
3.02570 |
PSA |
80.67000 |
计算特性
精确分子量 |
402.18400 |
氢键供体数量 |
1 |
氢键受体数量 |
6 |
可旋转化学键数量 |
4 |
同位素质量 |
402.18425212g/mol |
重原子数量 |
29 |
复杂度 |
886 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
6 |
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) |
2.5 |
拓扑分子极性表面积 |
80.7Ų |
9-氟-11beta,21-二羟基孕甾-1,4,16-三烯-3,20-二酮 21-乙酸酯推荐生产厂家