Omadacycline
C29H40N4O7
389139-89-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  42 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 5.3347 6.1600 0.0 0
M  V30 2 N 4.0011 0.7700 0.0 0
M  V30 3 C 2.6674 0.0000 0.0 0
M  V30 4 C 5.3347 0.0000 0.0 0
M  V30 5 O 6.6684 6.9300 0.0 0
M  V30 6 O 4.0011 6.9300 0.0 0
M  V30 7 O 1.3336 2.3100 0.0 0
M  V30 8 C 1.3336 5.3900 0.0 0
M  V30 9 N 1.3336 6.9300 0.0 0
M  V30 10 O 0.0000 4.6200 0.0 0
M  V30 11 O 9.3358 6.9300 0.0 0
M  V30 12 N 12.0031 0.7700 0.0 0
M  V30 13 C 10.6694 0.0000 0.0 0
M  V30 14 C 13.3369 0.0000 0.0 0
M  V30 15 O 12.0031 6.9300 0.0 0
M  V30 16 C 14.6705 5.3900 0.0 0
M  V30 17 N 16.0041 4.6200 0.0 0
M  V30 18 C 17.3378 5.3900 0.0 0
M  V30 19 C 18.6716 4.6200 0.0 0
M  V30 20 C 17.9016 3.2864 0.0 0
M  V30 21 C 20.0052 3.8500 0.0 0
M  V30 22 C 19.4416 5.9536 0.0 0
M  V30 23 C 5.3347 3.0800 0.0 0 CFG=1
M  V30 24 C 5.3347 4.6200 0.0 0 CFG=2
M  V30 25 C 4.0011 2.3100 0.0 0 CFG=2
M  V30 26 C 6.6684 2.3100 0.0 0
M  V30 27 C 6.6684 5.3900 0.0 0
M  V30 28 C 4.0011 5.3900 0.0 0
M  V30 29 C 2.6674 3.0800 0.0 0
M  V30 30 C 8.0021 3.0800 0.0 0 CFG=2
M  V30 31 C 8.0021 4.6200 0.0 0
M  V30 32 C 2.6674 4.6200 0.0 0
M  V30 33 C 9.3358 2.3100 0.0 0
M  V30 34 C 9.3358 5.3900 0.0 0
M  V30 35 C 10.6694 3.0800 0.0 0
M  V30 36 C 10.6694 4.6200 0.0 0
M  V30 37 C 12.0031 2.3100 0.0 0
M  V30 38 C 12.0031 5.3900 0.0 0
M  V30 39 C 13.3369 3.0800 0.0 0
M  V30 40 C 13.3369 4.6200 0.0 0
M  V30 41 H 5.3347 1.5400 0.0 0
M  V30 42 H 8.0021 1.5400 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 24 1 CFG=3
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 25 2 CFG=3
M  V30 5 1 5 27
M  V30 6 2 6 28
M  V30 7 1 7 29
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 1 8 32
M  V30 11 2 11 34
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 37
M  V30 15 1 15 38
M  V30 16 1 16 17
M  V30 17 1 16 40
M  V30 18 1 17 18
M  V30 19 1 18 19
M  V30 20 1 19 20
M  V30 21 1 19 21
M  V30 22 1 19 22
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 23 41 CFG=3
M  V30 27 1 24 27
M  V30 28 1 24 28
M  V30 29 1 25 29
M  V30 30 1 26 30
M  V30 31 2 27 31
M  V30 32 1 28 32
M  V30 33 2 29 32
M  V30 34 1 30 31
M  V30 35 1 30 33
M  V30 36 1 30 42 CFG=3
M  V30 37 1 31 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 36
M  V30 41 2 35 37
M  V30 42 2 36 38
M  V30 43 1 37 39
M  V30 44 1 38 40
M  V30 45 2 39 40
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 23 24 25 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
389139-89-3

> <cas.index.name>
2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-9-[[(2,2-dimethylpropyl)amino]methyl]-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-

> <molecular.formula>
C29H40N4O7

> <molecular.weight>
556.65

> <boiling.point.predicted>
837.6±65.0 °C    Press: 760 Torr

> <density.predicted>
1.39±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

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

$$$$
