(αS,α′S,α′′S,3R,3′R,3′′R)-α,α′,α′′-[Nitrilotris(methylene-3,1-phenylenemethyl...
C42H54N4O6
2565656-70-2 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  55 60 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 2.3100 14.8016 0.0 0 CFG=1
M  V30 2 C 3.8500 14.8016 0.0 0
M  V30 3 C 1.5400 13.4678 0.0 0
M  V30 4 O 0.0000 13.4678 0.0 0
M  V30 5 O 2.3100 12.1341 0.0 0
M  V30 6 C 8.4700 12.1341 0.0 0
M  V30 7 N 9.2400 10.8005 0.0 0
M  V30 8 C 8.4700 9.4668 0.0 0
M  V30 9 C 10.7800 10.8005 0.0 0
M  V30 10 C 8.4700 4.1321 0.0 0
M  V30 11 C 9.2400 2.7983 0.0 0 CFG=1
M  V30 12 C 10.7800 2.7983 0.0 0
M  V30 13 O 11.5500 1.4647 0.0 0
M  V30 14 O 11.5500 4.1321 0.0 0
M  V30 15 C 15.4000 13.4678 0.0 0
M  V30 16 C 16.1700 14.8016 0.0 0 CFG=1
M  V30 17 C 15.4000 16.1352 0.0 0
M  V30 18 O 16.1700 17.4688 0.0 0
M  V30 19 O 13.8600 16.1352 0.0 0
M  V30 20 C 1.5400 16.1352 0.0 0 CFG=2
M  V30 21 C 2.9469 16.7615 0.0 0
M  V30 22 C 0.5096 17.2796 0.0 0
M  V30 23 C 2.7859 18.2930 0.0 0
M  V30 24 N 1.2796 18.6134 0.0 0
M  V30 25 C 4.6200 13.4678 0.0 0
M  V30 26 C 6.1600 13.4678 0.0 0
M  V30 27 C 3.8500 12.1341 0.0 0
M  V30 28 C 6.9300 12.1341 0.0 0
M  V30 29 C 4.6200 10.8005 0.0 0
M  V30 30 C 6.1600 10.8005 0.0 0
M  V30 31 C 9.2400 8.1330 0.0 0
M  V30 32 C 8.4700 6.7994 0.0 0
M  V30 33 C 10.7800 8.1330 0.0 0
M  V30 34 C 9.2400 5.4658 0.0 0
M  V30 35 C 11.5500 6.7994 0.0 0
M  V30 36 C 10.7800 5.4658 0.0 0
M  V30 37 C 11.5500 12.1341 0.0 0
M  V30 38 C 13.0900 12.1341 0.0 0
M  V30 39 C 10.7800 13.4678 0.0 0
M  V30 40 C 13.8600 13.4678 0.0 0
M  V30 41 C 11.5500 14.8016 0.0 0
M  V30 42 C 13.0900 14.8016 0.0 0
M  V30 43 C 8.4700 1.4647 0.0 0 CFG=2
M  V30 44 C 7.2241 2.3699 0.0 0
M  V30 45 C 7.9941 0.0000 0.0 0
M  V30 46 C 5.9783 1.4647 0.0 0
M  V30 47 N 6.4541 0.0000 0.0 0
M  V30 48 C 17.7100 14.8016 0.0 0 CFG=2
M  V30 49 C 17.5491 13.2699 0.0 0
M  V30 50 C 19.2164 15.1217 0.0 0
M  V30 51 C 18.9559 12.6436 0.0 0
M  V30 52 N 19.9864 13.7879 0.0 0
M  V30 53 H 0.2941 15.2300 0.0 0
M  V30 54 H 9.8769 0.8384 0.0 0
M  V30 55 H 17.5491 16.3331 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 CFG=3
M  V30 2 1 1 3
M  V30 3 1 1 20
M  V30 4 1 2 25
M  V30 5 1 3 4
M  V30 6 2 3 5
M  V30 7 1 6 7
M  V30 8 1 6 28
M  V30 9 1 7 8
M  V30 10 1 7 9
M  V30 11 1 8 31
M  V30 12 1 9 37
M  V30 13 1 11 10 CFG=3
M  V30 14 1 10 34
M  V30 15 1 11 12
M  V30 16 1 11 43
M  V30 17 1 12 13
M  V30 18 2 12 14
M  V30 19 1 16 15 CFG=3
M  V30 20 1 15 40
M  V30 21 1 16 17
M  V30 22 1 16 48
M  V30 23 1 17 18
M  V30 24 2 17 19
M  V30 25 1 20 21
M  V30 26 1 20 22
M  V30 27 1 20 53 CFG=1
M  V30 28 1 21 23
M  V30 29 1 22 24
M  V30 30 1 23 24
M  V30 31 2 25 26
M  V30 32 1 25 27
M  V30 33 1 26 28
M  V30 34 2 27 29
M  V30 35 2 28 30
M  V30 36 1 29 30
M  V30 37 2 31 32
M  V30 38 1 31 33
M  V30 39 1 32 34
M  V30 40 2 33 35
M  V30 41 2 34 36
M  V30 42 1 35 36
M  V30 43 2 37 38
M  V30 44 1 37 39
M  V30 45 1 38 40
M  V30 46 2 39 41
M  V30 47 2 40 42
M  V30 48 1 41 42
M  V30 49 1 43 44
M  V30 50 1 43 45
M  V30 51 1 43 54 CFG=1
M  V30 52 1 44 46
M  V30 53 1 45 47
M  V30 54 1 46 47
M  V30 55 1 48 49
M  V30 56 1 48 50
M  V30 57 1 48 55 CFG=1
M  V30 58 1 49 51
M  V30 59 1 50 52
M  V30 60 1 51 52
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 1 11 16 20 43 48)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2565656-70-2

> <cas.index.name>
3-Pyrrolidineacetic acid, α,α′,α′′-[nitrilotris(methylene-3,1-phenylenemethylene)]tris-, (αS,α′S,α′′S,3R,3′R,3′′R)-

> <molecular.formula>
C42H54N4O6

> <molecular.weight>
710.90

> <boiling.point.predicted>
863.9±60.0 °C    Press: 760 Torr

> <density.predicted>
1.234±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.79±0.10    Most Acidic Temp: 25 °C

$$$$
