Diflorasone diacetate
C26H32F2O7
33564-31-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.8005 7.4061 0.0 0
M  V30 2 C 12.1342 6.6360 0.0 0
M  V30 3 O 10.8005 8.9461 0.0 0
M  V30 4 O 13.4678 7.4061 0.0 0
M  V30 5 C 14.8015 6.6360 0.0 0
M  V30 6 C 16.1353 7.4061 0.0 0
M  V30 7 O 14.8015 5.0960 0.0 0
M  V30 8 O 8.8404 8.0428 0.0 0
M  V30 9 C 9.7456 9.2887 0.0 0
M  V30 10 C 9.1193 10.6957 0.0 0
M  V30 11 O 11.2772 9.1278 0.0 0
M  V30 12 C 8.1631 7.6917 0.0 0
M  V30 13 C 11.9120 5.3900 0.0 0
M  V30 14 O 4.0011 6.9300 0.0 0
M  V30 15 F 4.4515 5.8816 0.0 0
M  V30 16 C 3.3503 5.2457 0.0 0
M  V30 17 F 5.3347 0.0000 0.0 0
M  V30 18 O 0.0000 1.5400 0.0 0
M  V30 19 C 9.4667 6.6360 0.0 0 CFG=1
M  V30 20 C 8.0022 6.1600 0.0 0 CFG=2
M  V30 21 C 10.3720 5.3900 0.0 0 CFG=1
M  V30 22 C 8.0022 4.6200 0.0 0 CFG=2
M  V30 23 C 6.6685 6.9300 0.0 0
M  V30 24 C 9.4667 4.1442 0.0 0
M  V30 25 C 6.6685 3.8500 0.0 0 CFG=2
M  V30 26 C 5.3347 6.1600 0.0 0 CFG=2
M  V30 27 C 5.3347 4.6200 0.0 0 CFG=2
M  V30 28 C 6.6685 2.3100 0.0 0
M  V30 29 C 4.0011 3.8500 0.0 0 CFG=2
M  V30 30 C 5.3347 1.5400 0.0 0 CFG=2
M  V30 31 C 4.0011 2.3100 0.0 0
M  V30 32 C 2.6674 4.6200 0.0 0
M  V30 33 C 2.6674 1.5400 0.0 0
M  V30 34 C 1.3338 3.8500 0.0 0
M  V30 35 C 1.3338 2.3100 0.0 0
M  V30 36 H 8.7953 3.3001 0.0 0
M  V30 37 H 7.5517 2.5886 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 19 1 CFG=1
M  V30 4 1 2 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 2 5 7
M  V30 8 1 8 9
M  V30 9 1 19 8 CFG=3
M  V30 10 1 9 10
M  V30 11 2 9 11
M  V30 12 1 20 12 CFG=1
M  V30 13 1 21 13 CFG=1
M  V30 14 1 26 14 CFG=1
M  V30 15 1 27 15 CFG=3
M  V30 16 1 29 16 CFG=1
M  V30 17 1 30 17 CFG=3
M  V30 18 2 18 35
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 24
M  V30 25 1 22 25
M  V30 26 1 22 36 CFG=3
M  V30 27 1 23 26
M  V30 28 1 25 27
M  V30 29 1 25 28
M  V30 30 1 25 37 CFG=1
M  V30 31 1 26 27
M  V30 32 1 27 29
M  V30 33 1 28 30
M  V30 34 1 29 31
M  V30 35 1 29 32
M  V30 36 1 30 31
M  V30 37 2 31 33
M  V30 38 2 32 34
M  V30 39 1 33 35
M  V30 40 1 34 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(9 19 20 21 22 25 26 27 29 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
33564-31-7

> <cas.index.name>
Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6α,11β,16β)-

> <molecular.formula>
C26H32F2O7

> <molecular.weight>
494.53

> <melting.point.experimental>
221-223 °C (decomp)

> <boiling.point.predicted>
585.1±50.0 °C    Press: 760 Torr

> <density.predicted>
1.31±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.63±0.70    Most Acidic Temp: 25 °C

$$$$
