Cefatrizine
C18H18N6O5S2
51627-14-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 7.7721 7.1170 0.0 0
M  V30 2 O 6.4383 7.8870 0.0 0
M  V30 3 O 9.1058 7.8870 0.0 0
M  V30 4 O 11.7348 5.8959 0.0 0
M  V30 5 N 11.7348 2.1780 0.0 0
M  V30 6 C 13.2223 2.5766 0.0 0
M  V30 7 C 14.3112 1.4877 0.0 0 CFG=1
M  V30 8 O 13.6208 4.0641 0.0 0
M  V30 9 N 13.9126 0.0000 0.0 0
M  V30 10 C 5.1047 5.5770 0.0 0
M  V30 11 S 3.7710 4.8070 0.0 0
M  V30 12 O 20.2614 3.0819 0.0 0
M  V30 13 N 9.1058 4.8070 0.0 0
M  V30 14 C 9.1058 3.2670 0.0 0 CFG=2
M  V30 15 C 7.7721 5.5770 0.0 0
M  V30 16 C 10.6458 4.8070 0.0 0
M  V30 17 C 10.6458 3.2670 0.0 0 CFG=2
M  V30 18 S 7.7721 2.4970 0.0 0
M  V30 19 C 6.4383 4.8070 0.0 0
M  V30 20 C 6.4383 3.2670 0.0 0
M  V30 21 C 2.4374 5.5770 0.0 0
M  V30 22 C 1.0304 4.9505 0.0 0
M  V30 23 N 2.2763 7.1086 0.0 0
M  V30 24 N 0.0000 6.0951 0.0 0
M  V30 25 N 0.7700 7.4287 0.0 0
M  V30 26 C 15.7987 1.8862 0.0 0
M  V30 27 C 16.8878 0.7973 0.0 0
M  V30 28 C 16.1974 3.3737 0.0 0
M  V30 29 C 18.3753 1.1958 0.0 0
M  V30 30 C 17.6849 3.7723 0.0 0
M  V30 31 C 18.7739 2.6833 0.0 0
M  V30 32 H 9.5044 1.7793 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 1 15
M  V30 4 2 4 16
M  V30 5 1 5 6
M  V30 6 1 17 5 CFG=1
M  V30 7 1 6 7
M  V30 8 2 6 8
M  V30 9 1 7 9 CFG=1
M  V30 10 1 7 26
M  V30 11 1 10 11
M  V30 12 1 10 19
M  V30 13 1 11 21
M  V30 14 1 12 31
M  V30 15 1 13 14
M  V30 16 1 13 15
M  V30 17 1 13 16
M  V30 18 1 14 17
M  V30 19 1 14 18
M  V30 20 1 14 32 CFG=3
M  V30 21 2 15 19
M  V30 22 1 16 17
M  V30 23 1 18 20
M  V30 24 1 19 20
M  V30 25 2 21 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 1 23 25
M  V30 29 2 24 25
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 33 2 28 30
M  V30 34 2 29 31
M  V30 35 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 7 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
51627-14-6

> <cas.index.name>
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-, (6R,7R)-

> <molecular.formula>
C18H18N6O5S2

> <molecular.weight>
462.51

> <boiling.point.predicted>
948.1±65.0 °C    Press: 760 Torr

> <density.predicted>
1.73±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.64±0.50    Most Acidic Temp: 25 °C

$$$$
