Demeclocycline
C21H21ClN2O8
127-33-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  34 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 8.0020 6.1600 0.0 0
M  V30 2 N 9.3358 0.7700 0.0 0
M  V30 3 C 8.0020 0.0000 0.0 0
M  V30 4 C 10.6694 0.0000 0.0 0
M  V30 5 O 6.6684 6.9300 0.0 0
M  V30 6 O 9.3358 6.9300 0.0 0
M  V30 7 O 12.0031 2.3100 0.0 0
M  V30 8 C 12.0031 5.3900 0.0 0
M  V30 9 N 13.3367 4.6200 0.0 0
M  V30 10 O 12.0031 6.9300 0.0 0
M  V30 11 O 4.0009 0.7700 0.0 0
M  V30 12 O 4.0009 6.9300 0.0 0
M  V30 13 Cl 1.3336 0.7700 0.0 0
M  V30 14 O 1.3336 6.9300 0.0 0
M  V30 15 C 8.0020 3.0800 0.0 0 CFG=1
M  V30 16 C 8.0020 4.6200 0.0 0 CFG=2
M  V30 17 C 9.3358 2.3100 0.0 0 CFG=2
M  V30 18 C 6.6684 2.3100 0.0 0
M  V30 19 C 6.6684 5.3900 0.0 0
M  V30 20 C 9.3358 5.3900 0.0 0
M  V30 21 C 10.6694 3.0800 0.0 0
M  V30 22 C 5.3347 3.0800 0.0 0 CFG=2
M  V30 23 C 5.3347 4.6200 0.0 0
M  V30 24 C 10.6694 4.6200 0.0 0
M  V30 25 C 4.0009 2.3100 0.0 0 CFG=2
M  V30 26 C 4.0009 5.3900 0.0 0
M  V30 27 C 2.6673 3.0800 0.0 0
M  V30 28 C 2.6673 4.6200 0.0 0
M  V30 29 C 1.3336 2.3100 0.0 0
M  V30 30 C 1.3336 5.3900 0.0 0
M  V30 31 C 0.0000 3.0800 0.0 0
M  V30 32 C 0.0000 4.6200 0.0 0
M  V30 33 H 8.0020 1.5400 0.0 0
M  V30 34 H 5.3347 1.5400 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 16 1 CFG=1
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 17 2 CFG=1
M  V30 5 1 5 19
M  V30 6 2 6 20
M  V30 7 1 7 21
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 8 24
M  V30 11 1 25 11 CFG=3
M  V30 12 2 12 26
M  V30 13 1 13 29
M  V30 14 1 14 30
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 15 33 CFG=1
M  V30 19 1 16 19
M  V30 20 1 16 20
M  V30 21 1 17 21
M  V30 22 1 18 22
M  V30 23 2 19 23
M  V30 24 1 20 24
M  V30 25 2 21 24
M  V30 26 1 22 23
M  V30 27 1 22 25
M  V30 28 1 22 34 CFG=1
M  V30 29 1 23 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 1 27 28
M  V30 33 2 27 29
M  V30 34 2 28 30
M  V30 35 1 29 31
M  V30 36 1 30 32
M  V30 37 2 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 15 16 17 22 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
127-33-3

> <cas.index.name>
2-Naphthacenecarboxamide, 7-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-1,11-dioxo-, (4S,4aS,5aS,6S,12aS)-

> <molecular.formula>
C21H21ClN2O8

> <molecular.weight>
464.85

> <melting.point.experimental>
174-178 °C (decomp)

> <boiling.point.predicted>
787.1±60.0 °C    Press: 760 Torr

> <density.predicted>
1.75±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.50±1.00    Most Acidic Temp: 25 °C

$$$$
