Cyclohexanecarboxylic acid, 3-[[2-methyl-6-[1-methyl-5-[[[(methylpropylamino)...
C22H31N5O5
2170126-74-4 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.8019 8.3522 0.0 0
M  V30 2 O 13.3084 8.6724 0.0 0
M  V30 3 C 14.3388 7.5280 0.0 0
M  V30 4 N 15.8451 7.8481 0.0 0
M  V30 5 O 13.8629 6.0633 0.0 0
M  V30 6 C 16.8756 6.7038 0.0 0
M  V30 7 C 16.3211 9.3128 0.0 0
M  V30 8 C 18.3819 7.0239 0.0 0
M  V30 9 C 19.4123 5.8794 0.0 0
M  V30 10 C 12.4985 11.6295 0.0 0
M  V30 11 C 9.2400 4.0009 0.0 0
M  V30 12 O 6.1600 4.0009 0.0 0
M  V30 13 C 1.5400 1.3336 0.0 0
M  V30 14 O 2.3100 0.0000 0.0 0
M  V30 15 O 0.0000 1.3336 0.0 0
M  V30 16 C 9.2400 9.3358 0.0 0
M  V30 17 C 10.7715 9.4967 0.0 0
M  V30 18 N 8.6135 10.7426 0.0 0
M  V30 19 N 11.0917 11.0030 0.0 0
M  V30 20 N 9.7581 11.7730 0.0 0
M  V30 21 C 8.4700 8.0020 0.0 0
M  V30 22 N 9.2400 6.6684 0.0 0
M  V30 23 C 6.9300 8.0020 0.0 0
M  V30 24 C 8.4700 5.3347 0.0 0
M  V30 25 C 6.1600 6.6684 0.0 0
M  V30 26 C 6.9300 5.3347 0.0 0
M  V30 27 C 4.6200 4.0009 0.0 0 CFG=1
M  V30 28 C 3.8500 2.6673 0.0 0
M  V30 29 C 3.8500 5.3347 0.0 0
M  V30 30 C 2.3100 2.6673 0.0 0 CFG=1
M  V30 31 C 2.3100 5.3347 0.0 0
M  V30 32 C 1.5400 4.0009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 17
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 2 3 5
M  V30 6 1 4 6
M  V30 7 1 4 7
M  V30 8 1 6 8
M  V30 9 1 8 9
M  V30 10 1 10 19
M  V30 11 1 11 24
M  V30 12 1 12 26
M  V30 13 1 27 12 CFG=3
M  V30 14 1 13 14
M  V30 15 2 13 15
M  V30 16 1 30 13 CFG=1
M  V30 17 2 16 17
M  V30 18 1 16 18
M  V30 19 1 16 21
M  V30 20 1 17 19
M  V30 21 2 18 20
M  V30 22 1 19 20
M  V30 23 1 21 22
M  V30 24 2 21 23
M  V30 25 2 22 24
M  V30 26 1 23 25
M  V30 27 1 24 26
M  V30 28 2 25 26
M  V30 29 1 27 28
M  V30 30 1 27 29
M  V30 31 1 28 30
M  V30 32 1 29 31
M  V30 33 1 30 32
M  V30 34 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 27 30)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2170126-74-4

> <cas.index.name>
Cyclohexanecarboxylic acid, 3-[[2-methyl-6-[1-methyl-5-[[[(methylpropylamino)carbonyl]oxy]methyl]-1H-1,2,3-triazol-4-yl]-3-pyridinyl]oxy]-, (1S,3S)-

> <molecular.formula>
C22H31N5O5

> <molecular.weight>
445.51

> <boiling.point.predicted>
642.8±65.0 °C    Press: 760 Torr

> <density.predicted>
1.31±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.42±0.13    Most Acidic Temp: 25 °C

$$$$
