Prednisolone tebutate
C27H38O6
7681-14-3 Copyright (C) 2024 ACS
 36 39  0  0  1  0  0  0  0  0999 V2000
    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
   10.8004    7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340    5.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340    8.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340    9.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677   10.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8004   10.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677   12.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9277   12.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677   13.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0077   12.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8403    6.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    3.7975    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
    8.0020    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0020    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
    6.6684    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    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
    6.6684    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    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
    4.0009    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
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5540    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573    1.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514    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
  9 11  1  0  0  0  0
  9 12  1  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>
7681-14-3

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

> <molecular.formula>
C27H38O6

> <molecular.weight>
458.59

> <melting.point.experimental>
266-273 °C

> <boiling.point.predicted>
606.726±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.215±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.321±0.70    Most Acidic Temp: 25 °C

$$$$
