Prednisolone 21-hemisuccinate
C25H32O8
2920-86-7 Copyright (C) 2024 ACS
 36 39  0  0  1  0  0  0  0  0999 V2000
    8.1631    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005    7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    5.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    8.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1342    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   10.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   10.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4678   12.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   12.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353   12.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8015   14.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404    6.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    3.7057    0.0000 C   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
    8.0022    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0022    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4667    5.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4667    2.6042    0.0000 C   0  0  0  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
    5.3347    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6685    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3347    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953    1.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517    1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    4.3414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
 19  2  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 19 13  1  6  0  0  0
 24 14  1  1  0  0  0
 27 15  1  1  0  0  0
 16 33  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  1  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 36  1  6  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
2920-86-7

> <cas.index.name>
Pregna-1,4-diene-3,20-dione, 21-(3-carboxy-1-oxopropoxy)-11,17-dihydroxy-, (11β)-

> <molecular.formula>
C25H32O8

> <molecular.weight>
460.52

> <melting.point.experimental>
172-174 °C    Solvent: Toluene

> <boiling.point.predicted>
689.821±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.359±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.294±0.17    Most Acidic Temp: 25 °C

$$$$
