Beclomethasone
C22H29ClO5
4419-39-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 Cl 4.4514 4.3415 0.0 0
M  V30 2 C 3.6024 3.7975 0.0 0
M  V30 3 O 4.0010 5.3901 0.0 0
M  V30 4 C 8.1632 6.1516 0.0 0
M  V30 5 C 10.8004 5.8659 0.0 0
M  V30 6 C 10.8004 7.4059 0.0 0
M  V30 7 O 12.1341 5.0959 0.0 0
M  V30 8 O 12.1341 8.1759 0.0 0
M  V30 9 O 8.8403 6.5029 0.0 0
M  V30 10 C 11.9120 3.8500 0.0 0
M  V30 11 O 0.0000 0.0000 0.0 0
M  V30 12 C 5.3348 3.0800 0.0 0 CFG=1
M  V30 13 C 6.6684 2.3100 0.0 0 CFG=1
M  V30 14 C 4.0010 2.3100 0.0 0 CFG=2
M  V30 15 C 5.3348 4.6200 0.0 0 CFG=1
M  V30 16 C 8.0021 3.0800 0.0 0 CFG=2
M  V30 17 C 6.6684 0.7700 0.0 0
M  V30 18 C 4.0010 0.7700 0.0 0
M  V30 19 C 2.6673 3.0800 0.0 0
M  V30 20 C 6.6684 5.3901 0.0 0
M  V30 21 C 8.0021 4.6200 0.0 0 CFG=2
M  V30 22 C 9.4668 2.6042 0.0 0
M  V30 23 C 5.3348 0.0000 0.0 0
M  V30 24 C 2.6673 0.0000 0.0 0
M  V30 25 C 1.3337 2.3100 0.0 0
M  V30 26 C 9.4668 5.0959 0.0 0 CFG=1
M  V30 27 C 10.3720 3.8500 0.0 0 CFG=2
M  V30 28 C 1.3337 0.7700 0.0 0
M  V30 29 H 7.7574 1.2211 0.0 0
M  V30 30 H 8.7953 1.7599 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 12 1 CFG=3
M  V30 2 1 14 2 CFG=1
M  V30 3 1 15 3 CFG=1
M  V30 4 1 21 4 CFG=1
M  V30 5 1 5 6
M  V30 6 2 5 7
M  V30 7 1 26 5 CFG=1
M  V30 8 1 6 8
M  V30 9 1 26 9 CFG=3
M  V30 10 1 27 10 CFG=1
M  V30 11 2 11 28
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 29 CFG=1
M  V30 18 1 14 18
M  V30 19 1 14 19
M  V30 20 1 15 20
M  V30 21 1 16 21
M  V30 22 1 16 22
M  V30 23 1 16 30 CFG=3
M  V30 24 1 17 23
M  V30 25 1 18 23
M  V30 26 2 18 24
M  V30 27 2 19 25
M  V30 28 1 20 21
M  V30 29 1 21 26
M  V30 30 1 22 27
M  V30 31 1 24 28
M  V30 32 1 25 28
M  V30 33 1 26 27
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(8 12 13 14 15 16 21 26 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
4419-39-0

> <cas.index.name>
Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11β,16β)-

> <molecular.formula>
C22H29ClO5

> <molecular.weight>
408.92

> <melting.point.experimental>
234-237 °C

> <boiling.point.predicted>
600.2±55.0 °C    Press: 760 Torr

> <density.predicted>
1.35±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.17±0.70    Most Acidic Temp: 25 °C

$$$$
