Fludrocortisone
C21H29FO5
127-31-1 Copyright (C) 2024 ACS
 29 32  0  0  1  0  0  0  0  0999 V2000
    4.2458    4.1690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1341    5.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004    7.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677    5.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    6.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3348    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6684    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3348    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4668    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    5.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3720    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7952    1.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 15  2  1  1  0  0  0
 16  3  1  1  0  0  0
 17  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 23  5  1  1  0  0  0
  6  8  1  0  0  0  0
 23  9  1  6  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  1  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  6  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
127-31-1

> <cas.index.name>
Pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-, (11β)-

> <molecular.formula>
C21H29FO5

> <molecular.weight>
380.45

> <melting.point.experimental>
260-262 °C

> <boiling.point.predicted>
564.667±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.330±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.115±0.70    Most Acidic Temp: 25 °C

$$$$
