Voruciclib
C22H19ClF3NO5
1000023-04-0 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 O 1.1877 4.6200 0.0 0
M  V30 2 C 1.1444 6.5892 0.0 0
M  V30 3 O 0.0000 7.6198 0.0 0
M  V30 4 O 6.5224 0.0000 0.0 0
M  V30 5 O 3.8549 0.0000 0.0 0
M  V30 6 C 2.1797 9.7757 0.0 0
M  V30 7 Cl 10.5233 2.3100 0.0 0
M  V30 8 C 13.1908 6.9300 0.0 0
M  V30 9 F 12.4208 8.2637 0.0 0
M  V30 10 F 14.5244 7.7000 0.0 0
M  V30 11 F 13.9608 5.5962 0.0 0
M  V30 12 C 3.8549 4.6200 0.0 0
M  V30 13 C 5.1886 3.8500 0.0 0
M  V30 14 C 2.5213 3.8500 0.0 0
M  V30 15 C 5.1886 2.3100 0.0 0
M  V30 16 O 6.5224 4.6200 0.0 0
M  V30 17 C 2.5213 2.3100 0.0 0
M  V30 18 C 6.5224 1.5400 0.0 0
M  V30 19 C 3.8549 1.5400 0.0 0
M  V30 20 C 7.8560 3.8500 0.0 0
M  V30 21 C 7.8560 2.3100 0.0 0
M  V30 22 C 3.8549 6.1600 0.0 0 CFG=2
M  V30 23 C 2.6091 7.0652 0.0 0 CFG=2
M  V30 24 C 5.1008 7.0652 0.0 0
M  V30 25 N 3.0849 8.5298 0.0 0
M  V30 26 C 4.6250 8.5298 0.0 0
M  V30 27 C 9.1897 4.6200 0.0 0
M  V30 28 C 10.5233 3.8500 0.0 0
M  V30 29 C 9.1897 6.1600 0.0 0
M  V30 30 C 11.8571 4.6200 0.0 0
M  V30 31 C 10.5233 6.9300 0.0 0
M  V30 32 C 11.8571 6.1600 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 14
M  V30 2 1 2 3
M  V30 3 1 23 2 CFG=3
M  V30 4 2 4 18
M  V30 5 1 5 19
M  V30 6 1 6 25
M  V30 7 1 7 28
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 32
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 22 12 CFG=1
M  V30 15 1 13 15
M  V30 16 1 13 16
M  V30 17 2 14 17
M  V30 18 1 15 18
M  V30 19 2 15 19
M  V30 20 1 16 20
M  V30 21 1 17 19
M  V30 22 1 18 21
M  V30 23 2 20 21
M  V30 24 1 20 27
M  V30 25 1 22 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 26
M  V30 30 2 27 28
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 33 2 29 31
M  V30 34 2 30 32
M  V30 35 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 22 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1000023-04-0

> <cas.index.name>
4H-1-Benzopyran-4-one, 2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-

> <molecular.formula>
C22H19ClF3NO5

> <molecular.weight>
469.84

> <boiling.point.predicted>
587.6±50.0 °C    Press: 760 Torr

> <density.predicted>
1.493±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
6.36±0.40    Most Acidic Temp: 25 °C

$$$$
