Piperacillin
C23H27N5O7S
61477-96-1 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 N 9.2401 6.6684 0.0 0
M  V30 2 C 8.4701 8.0021 0.0 0
M  V30 3 C 6.9301 8.0021 0.0 0 CFG=1
M  V30 4 O 9.2401 9.3359 0.0 0
M  V30 5 N 6.1601 6.6684 0.0 0
M  V30 6 C 4.6200 6.6684 0.0 0
M  V30 7 O 3.8500 8.0021 0.0 0
M  V30 8 C 15.7023 6.6684 0.0 0
M  V30 9 O 16.9938 5.8297 0.0 0
M  V30 10 O 15.7828 8.2063 0.0 0
M  V30 11 O 11.8690 9.2974 0.0 0
M  V30 12 C 14.1698 2.9103 0.0 0
M  V30 13 C 15.6271 4.3676 0.0 0
M  V30 14 O 1.5400 6.6684 0.0 0
M  V30 15 O 0.0000 4.0011 0.0 0
M  V30 16 C 1.5400 1.3337 0.0 0
M  V30 17 C 2.3100 0.0000 0.0 0
M  V30 18 C 11.8690 5.5795 0.0 0 CFG=2
M  V30 19 N 12.9580 6.6684 0.0 0
M  V30 20 C 10.7801 6.6684 0.0 0 CFG=2
M  V30 21 S 12.5681 4.2073 0.0 0
M  V30 22 C 14.3301 5.9693 0.0 0 CFG=1
M  V30 23 C 11.8690 7.7574 0.0 0
M  V30 24 C 14.0891 4.4482 0.0 0
M  V30 25 C 6.1601 9.3359 0.0 0
M  V30 26 C 4.6200 9.3359 0.0 0
M  V30 27 C 6.9301 10.6695 0.0 0
M  V30 28 C 3.8500 10.6695 0.0 0
M  V30 29 C 6.1601 12.0032 0.0 0
M  V30 30 C 4.6200 12.0032 0.0 0
M  V30 31 N 3.8500 5.3348 0.0 0
M  V30 32 C 2.3100 5.3348 0.0 0
M  V30 33 C 4.6200 4.0011 0.0 0
M  V30 34 C 1.5400 4.0011 0.0 0
M  V30 35 C 3.8500 2.6673 0.0 0
M  V30 36 N 2.3100 2.6673 0.0 0
M  V30 37 H 10.6230 4.6743 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 20 1 CFG=3
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 3 5 CFG=3
M  V30 6 1 3 25
M  V30 7 1 5 6
M  V30 8 2 6 7
M  V30 9 1 6 31
M  V30 10 1 8 9
M  V30 11 2 8 10
M  V30 12 1 22 8 CFG=1
M  V30 13 2 11 23
M  V30 14 1 12 24
M  V30 15 1 13 24
M  V30 16 2 14 32
M  V30 17 2 15 34
M  V30 18 1 16 17
M  V30 19 1 16 36
M  V30 20 1 18 19
M  V30 21 1 18 20
M  V30 22 1 18 21
M  V30 23 1 18 37 CFG=1
M  V30 24 1 19 22
M  V30 25 1 19 23
M  V30 26 1 20 23
M  V30 27 1 21 24
M  V30 28 1 22 24
M  V30 29 2 25 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 2 27 29
M  V30 33 2 28 30
M  V30 34 1 29 30
M  V30 35 1 31 32
M  V30 36 1 31 33
M  V30 37 1 32 34
M  V30 38 1 33 35
M  V30 39 1 34 36
M  V30 40 1 35 36
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 18 20 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
61477-96-1

> <cas.index.name>
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-

> <molecular.formula>
C23H27N5O7S

> <molecular.weight>
517.56

> <melting.point.experimental>
180-184 °C

> <density.predicted>
1.51±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.44±0.50    Most Acidic Temp: 25 °C

$$$$
