Saquinavir mesylate
C38H50N6O5.CH4O3S
149845-06-7 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  56 59 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 6.6684 12.3200 0.0 0
M  V30 2 C 8.0021 11.5500 0.0 0 CFG=1
M  V30 3 C 8.0021 10.0100 0.0 0 CFG=1
M  V30 4 O 9.3358 12.3200 0.0 0
M  V30 5 C 6.6684 9.2400 0.0 0
M  V30 6 N 9.3358 9.2400 0.0 0
M  V30 7 C 10.6694 10.0100 0.0 0
M  V30 8 C 12.0031 9.2400 0.0 0 CFG=2
M  V30 9 O 10.6694 11.5500 0.0 0
M  V30 10 N 13.3369 10.0100 0.0 0
M  V30 11 C 12.0031 7.7000 0.0 0
M  V30 12 C 13.3369 11.5500 0.0 0
M  V30 13 C 13.3369 6.9300 0.0 0
M  V30 14 O 12.0031 12.3200 0.0 0
M  V30 15 N 14.6705 7.7000 0.0 0
M  V30 16 O 13.3369 5.3900 0.0 0
M  V30 17 C 4.0011 13.8600 0.0 0
M  V30 18 N 2.6674 14.6300 0.0 0
M  V30 19 O 4.0011 12.3200 0.0 0
M  V30 20 C 1.3336 13.8600 0.0 0
M  V30 21 C 0.5636 15.1936 0.0 0
M  V30 22 C 0.0000 13.0900 0.0 0
M  V30 23 C 2.1036 12.5264 0.0 0
M  V30 24 N 6.6684 13.8600 0.0 0
M  V30 25 C 5.3347 14.6300 0.0 0 CFG=2
M  V30 26 C 8.0021 14.6300 0.0 0
M  V30 27 C 5.3347 16.1700 0.0 0
M  V30 28 C 8.0021 16.1700 0.0 0 CFG=1
M  V30 29 C 6.6684 16.9400 0.0 0 CFG=2
M  V30 30 C 9.3358 16.9400 0.0 0
M  V30 31 C 6.6684 18.4800 0.0 0
M  V30 32 C 9.3358 18.4800 0.0 0
M  V30 33 C 8.0021 19.2500 0.0 0
M  V30 34 C 6.6684 7.7000 0.0 0
M  V30 35 C 8.0021 6.9300 0.0 0
M  V30 36 C 5.3347 6.9300 0.0 0
M  V30 37 C 8.0021 5.3900 0.0 0
M  V30 38 C 5.3347 5.3900 0.0 0
M  V30 39 C 6.6684 4.6200 0.0 0
M  V30 40 C 14.6705 12.3200 0.0 0
M  V30 41 N 16.0041 11.5500 0.0 0
M  V30 42 C 14.6705 13.8600 0.0 0
M  V30 43 C 17.3378 12.3200 0.0 0
M  V30 44 C 16.0041 14.6300 0.0 0
M  V30 45 C 17.3378 13.8600 0.0 0
M  V30 46 C 18.6716 11.5500 0.0 0
M  V30 47 C 18.6716 14.6300 0.0 0
M  V30 48 C 20.0052 12.3200 0.0 0
M  V30 49 C 20.0052 13.8600 0.0 0
M  V30 50 H 9.3358 15.4000 0.0 0
M  V30 51 H 5.3347 17.7100 0.0 0
M  V30 52 S 10.0026 1.5400 0.0 0 VAL=6
M  V30 53 C 8.4626 1.5400 0.0 0
M  V30 54 O 10.0026 3.0800 0.0 0
M  V30 55 O 10.0026 0.0000 0.0 0
M  V30 56 O 11.5426 1.5400 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 24
M  V30 3 1 2 3
M  V30 4 1 2 4 CFG=1
M  V30 5 1 3 5 CFG=1
M  V30 6 1 3 6
M  V30 7 1 5 34
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 2 7 9
M  V30 11 1 8 10
M  V30 12 1 8 11 CFG=1
M  V30 13 1 10 12
M  V30 14 1 11 13
M  V30 15 2 12 14
M  V30 16 1 12 40
M  V30 17 1 13 15
M  V30 18 2 13 16
M  V30 19 1 17 18
M  V30 20 2 17 19
M  V30 21 1 25 17 CFG=3
M  V30 22 1 18 20
M  V30 23 1 20 21
M  V30 24 1 20 22
M  V30 25 1 20 23
M  V30 26 1 24 25
M  V30 27 1 24 26
M  V30 28 1 25 27
M  V30 29 1 26 28
M  V30 30 1 27 29
M  V30 31 1 28 29
M  V30 32 1 28 30
M  V30 33 1 28 50 CFG=1
M  V30 34 1 29 31
M  V30 35 1 29 51 CFG=1
M  V30 36 1 30 32
M  V30 37 1 31 33
M  V30 38 1 32 33
M  V30 39 2 34 35
M  V30 40 1 34 36
M  V30 41 1 35 37
M  V30 42 2 36 38
M  V30 43 2 37 39
M  V30 44 1 38 39
M  V30 45 2 40 41
M  V30 46 1 40 42
M  V30 47 1 41 43
M  V30 48 2 42 44
M  V30 49 2 43 45
M  V30 50 1 43 46
M  V30 51 1 44 45
M  V30 52 1 45 47
M  V30 53 2 46 48
M  V30 54 2 47 49
M  V30 55 1 48 49
M  V30 56 1 52 53
M  V30 57 2 52 54
M  V30 58 2 52 55
M  V30 59 1 52 56
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 8 25 28 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
149845-06-7

> <cas.index.name>
Butanediamide, N1-[(1S,2R)-3-[(3S,4aS,8aS)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1H)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-2-[(2-quinolinylcarbonyl)amino]-, (2S)-, methanesulfonate (1:1)

> <molecular.formula>
C38H50N6O5.CH4O3S

> <molecular.weight>
766.95

> <melting.point.experimental>
241 °C (decomp)

$$$$
