Tipranavir
C31H33F3N2O5S
174484-41-4 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  42 45 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.0868 4.6088 0.0 0
M  V30 2 C 2.5700 4.3415 0.0 0
M  V30 3 C 3.0968 6.3235 0.0 0
M  V30 4 C 2.5700 7.7705 0.0 0
M  V30 5 C 1.0534 8.0380 0.0 0
M  V30 6 O 8.6144 5.2860 0.0 0
M  V30 7 O 5.9471 9.9061 0.0 0
M  V30 8 C 8.6144 8.3660 0.0 0 CFG=2
M  V30 9 C 8.6144 9.9061 0.0 0
M  V30 10 C 9.9483 10.6761 0.0 0
M  V30 11 N 13.9494 8.3660 0.0 0
M  V30 12 S 15.2831 7.5960 0.0 0 VAL=6
M  V30 13 O 14.5130 6.2624 0.0 0
M  V30 14 O 16.0531 8.9297 0.0 0
M  V30 15 C 20.6179 4.5160 0.0 0
M  V30 16 F 19.8478 3.1823 0.0 0
M  V30 17 F 21.9515 3.7460 0.0 0
M  V30 18 F 21.3879 5.8496 0.0 0
M  V30 19 C 4.6135 6.0560 0.0 0 CFG=1
M  V30 20 C 5.9471 5.2860 0.0 0
M  V30 21 O 4.6135 7.5960 0.0 0
M  V30 22 C 7.2808 6.0560 0.0 0
M  V30 23 C 5.9471 8.3660 0.0 0
M  V30 24 C 7.2808 7.5960 0.0 0
M  V30 25 C 2.0433 2.8943 0.0 0
M  V30 26 C 3.0332 1.7145 0.0 0
M  V30 27 C 0.5267 2.6268 0.0 0
M  V30 28 C 2.5065 0.2673 0.0 0
M  V30 29 C 0.0000 1.1797 0.0 0
M  V30 30 C 0.9899 0.0000 0.0 0
M  V30 31 C 9.9483 7.5960 0.0 0
M  V30 32 C 11.2819 8.3660 0.0 0
M  V30 33 C 9.9483 6.0560 0.0 0
M  V30 34 C 12.6156 7.5960 0.0 0
M  V30 35 C 11.2819 5.2860 0.0 0
M  V30 36 C 12.6156 6.0560 0.0 0
M  V30 37 C 16.6167 6.8260 0.0 0
M  V30 38 C 16.6167 5.2860 0.0 0
M  V30 39 N 17.9504 7.5960 0.0 0
M  V30 40 C 17.9504 4.5160 0.0 0
M  V30 41 C 19.2842 6.8260 0.0 0
M  V30 42 C 19.2842 5.2860 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 19 1 CFG=1
M  V30 3 1 2 25
M  V30 4 1 3 4
M  V30 5 1 19 3 CFG=3
M  V30 6 1 4 5
M  V30 7 1 6 22
M  V30 8 2 7 23
M  V30 9 1 8 9 CFG=3
M  V30 10 1 8 24
M  V30 11 1 8 31
M  V30 12 1 9 10
M  V30 13 1 11 12
M  V30 14 1 11 34
M  V30 15 2 12 13
M  V30 16 2 12 14
M  V30 17 1 12 37
M  V30 18 1 15 16
M  V30 19 1 15 17
M  V30 20 1 15 18
M  V30 21 1 15 42
M  V30 22 1 19 20
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 25 1 21 23
M  V30 26 2 22 24
M  V30 27 1 23 24
M  V30 28 2 25 26
M  V30 29 1 25 27
M  V30 30 1 26 28
M  V30 31 2 27 29
M  V30 32 2 28 30
M  V30 33 1 29 30
M  V30 34 2 31 32
M  V30 35 1 31 33
M  V30 36 1 32 34
M  V30 37 2 33 35
M  V30 38 2 34 36
M  V30 39 1 35 36
M  V30 40 2 37 38
M  V30 41 1 37 39
M  V30 42 1 38 40
M  V30 43 2 39 41
M  V30 44 2 40 42
M  V30 45 1 41 42
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
174484-41-4

> <cas.index.name>
2-Pyridinesulfonamide, N-[3-[(1R)-1-[(6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-

> <molecular.formula>
C31H33F3N2O5S

> <molecular.weight>
602.67

> <melting.point.experimental>
86-89 °C

> <boiling.point.predicted>
712.3±70.0 °C    Press: 760 Torr

> <density.predicted>
1.313±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
4.50±1.00    Most Acidic Temp: 25 °C

$$$$
