L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropy...
C24H38N2O4
1025504-45-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 33 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 3.8500 5.3347 0.0 0
M  V30 2 C 4.6200 4.0011 0.0 0
M  V30 3 C 3.8500 2.6673 0.0 0 CFG=1
M  V30 4 O 6.1600 4.0011 0.0 0
M  V30 5 C 4.6200 1.3336 0.0 0
M  V30 6 N 2.3100 2.6673 0.0 0
M  V30 7 C 3.8500 0.0000 0.0 0
M  V30 8 C 6.1600 1.3336 0.0 0
M  V30 9 O 11.5500 5.3347 0.0 0
M  V30 10 C 13.0900 5.3347 0.0 0
M  V30 11 C 2.3100 8.0021 0.0 0
M  V30 12 C 1.5400 9.3358 0.0 0
M  V30 13 C 2.3100 10.6694 0.0 0
M  V30 14 C 0.0000 9.3358 0.0 0
M  V30 15 O 13.0900 8.0021 0.0 0
M  V30 16 C 13.8600 9.3358 0.0 0
M  V30 17 C 6.9300 8.0021 0.0 0 CFG=1
M  V30 18 C 8.4700 8.0021 0.0 0
M  V30 19 N 6.1600 9.3358 0.0 0
M  V30 20 C 6.1600 6.6684 0.0 0
M  V30 21 C 9.2400 9.3358 0.0 0
M  V30 22 C 9.2400 6.6684 0.0 0
M  V30 23 C 4.6200 9.3358 0.0 0
M  V30 24 C 6.9300 10.6694 0.0 0
M  V30 25 C 4.6200 6.6684 0.0 0 CFG=1
M  V30 26 C 10.7800 9.3358 0.0 0
M  V30 27 C 8.4700 10.6694 0.0 0
M  V30 28 C 10.7800 6.6684 0.0 0
M  V30 29 C 3.8500 8.0021 0.0 0 CFG=1
M  V30 30 C 11.5500 8.0021 0.0 0
M  V30 31 H 7.7000 6.6684 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 25 1 CFG=1
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 3 5
M  V30 6 1 3 6 CFG=3
M  V30 7 1 5 7
M  V30 8 1 5 8
M  V30 9 1 9 10
M  V30 10 1 9 28
M  V30 11 1 11 12
M  V30 12 1 29 11 CFG=3
M  V30 13 1 12 13
M  V30 14 1 12 14
M  V30 15 1 15 16
M  V30 16 1 15 30
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 17 31 CFG=3
M  V30 21 1 18 21
M  V30 22 2 18 22
M  V30 23 1 19 23
M  V30 24 1 19 24
M  V30 25 1 20 25
M  V30 26 2 21 26
M  V30 27 1 21 27
M  V30 28 1 22 28
M  V30 29 1 23 29
M  V30 30 1 24 27
M  V30 31 1 25 29
M  V30 32 1 26 30
M  V30 33 2 28 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 17 25 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1025504-45-3

> <cas.index.name>
L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester

> <molecular.formula>
C24H38N2O4

> <molecular.weight>
418.57

> <boiling.point.predicted>
507.2±50.0 °C    Press: 760 Torr

> <density.predicted>
1.11±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.76±0.33    Most Basic Temp: 25 °C

$$$$
