432-34-8 ((Pregn-4-ene-3,20-dione,9-fluoro-11,17,21-trihydroxy-2-methyl-, (2a,11b)-)

CAS号:
432-34-8
英文名称:
Pregn-4-ene-3,20-dione,9-fluoro-11,17,21-trihydroxy-2-methyl-, (2a,11b)-
分子式:
C22H31FO5
分子量:
394.476950883865

Pregn-4-ene-3,20-dione,9-fluoro-11,17,21-trihydroxy-2-methyl-, (2a,11b)-(432-34-8)名称与标识符

名称

英文别名:
Pregn-4-ene-3,20-dione,9-fluoro-11,17,21-trihydroxy-2-methyl-, (2a,11b)-;2 alpha-methyl-9 alpha-fluorocortisol;pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-2-methyl-, (2alpha,11beta)-;(2R,8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;L90OTL9FG0;CHEMBL93948;11b,17,21-trihydroxy-2a-methyl-9a-fluoro-4-pregnene-3,20-dione;2alpha-Methyl-9alpha-fluorocortisol;UNII-L90OTL9FG0;(2alpha,11beta)-9-Fluoro-11,17,21-trihydroxy-2-methylpregn-4-ene-3,20-dione;SCHEMBL3685514;2.ALPHA.-METHYL-9.ALPHA.-FLUOROCORTISOL;2.ALPHA.-METHYL-9.ALPHA.-FLUOROHYDROCORTISONE;9.ALPHA.-FLUORO-2.ALPHA.-METHYLCORTISOL;11beta,17,21-trihydroxy-2alpha-methyl-9alphafluoro-4-pregnene-3,20-dione;BDBM50474604;Pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-2-methyl-, (2.alpha.,11.beta.)-;2-METHYL-9.ALPHA.-FLUOROHYDROCORTISONE, (2R)-;432-34-8;

标识符

InChIKey:
YUCOGNZKLOYCGL-CPEVGGJCSA-N
Inchi:
1S/C22H31FO5/c1-12-9-19(2)13(8-16(12)25)4-5-15-14-6-7-21(28,18(27)11-24)20(14,3)10-17(26)22(15,19)23/h8,12,14-15,17,24,26,28H,4-7,9-11H2,1-3H3/t12-,14+,15+,17+,19+,20+,21+,22+/m1/s1
SMILES:
F[C@]12[C@H](C[C@]3(C)[C@@](C(CO)=O)(CC[C@H]3[C@@H]1CCC1=CC([C@H](C)C[C@]21C)=O)O)O

Pregn-4-ene-3,20-dione,9-fluoro-11,17,21-trihydroxy-2-methyl-, (2a,11b)-(432-34-8)物化性质

实验特性

  • PSA : 94.83

计算特性

  • 精确分子量 : 394.21563
  • 氢键供体数量 : 3
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 2
  • 同位素质量 : 394.21555225g/mol
  • 重原子数量 : 28
  • 复杂度 : 764
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : 2.2
  • 拓扑分子极性表面积 : 94.8Ų