Ulipristal
C28H35NO3
159811-51-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  34 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 9.4968 3.0885 0.0 0
M  V30 2 C 12.1341 3.3742 0.0 0
M  V30 3 C 13.4677 4.1442 0.0 0
M  V30 4 O 12.1341 1.8342 0.0 0
M  V30 5 O 10.1741 2.7372 0.0 0
M  V30 6 O 1.3337 9.2401 0.0 0
M  V30 7 N 1.3337 1.5400 0.0 0
M  V30 8 C 1.3337 0.0000 0.0 0
M  V30 9 C 0.0000 2.3100 0.0 0
M  V30 10 C 6.6684 6.1600 0.0 0
M  V30 11 C 8.0021 6.9301 0.0 0 CFG=1
M  V30 12 C 6.6684 4.6200 0.0 0 CFG=1
M  V30 13 C 5.3348 6.9301 0.0 0
M  V30 14 C 9.3357 6.1600 0.0 0 CFG=2
M  V30 15 C 8.0021 8.4701 0.0 0
M  V30 16 C 8.0021 3.8500 0.0 0
M  V30 17 C 5.3348 8.4701 0.0 0
M  V30 18 C 4.0009 6.1600 0.0 0
M  V30 19 C 9.3357 4.6200 0.0 0 CFG=2
M  V30 20 C 10.8004 6.6359 0.0 0
M  V30 21 C 6.6684 9.2401 0.0 0
M  V30 22 C 4.0009 9.2401 0.0 0
M  V30 23 C 2.6673 6.9301 0.0 0
M  V30 24 C 10.8004 4.1442 0.0 0 CFG=1
M  V30 25 C 11.7056 5.3900 0.0 0
M  V30 26 C 2.6673 8.4701 0.0 0
M  V30 27 C 5.3348 3.8500 0.0 0
M  V30 28 C 4.0009 4.6200 0.0 0
M  V30 29 C 5.3348 2.3100 0.0 0
M  V30 30 C 2.6673 3.8500 0.0 0
M  V30 31 C 4.0009 1.5400 0.0 0
M  V30 32 C 2.6673 2.3100 0.0 0
M  V30 33 H 9.0910 8.0190 0.0 0
M  V30 34 H 10.1290 7.4801 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 19 1 CFG=3
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 24 2 CFG=3
M  V30 5 1 24 5 CFG=1
M  V30 6 2 6 26
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 7 32
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 33 CFG=3
M  V30 16 1 12 16
M  V30 17 1 12 27 CFG=3
M  V30 18 1 13 17
M  V30 19 1 13 18
M  V30 20 1 14 19
M  V30 21 1 14 20
M  V30 22 1 14 34 CFG=1
M  V30 23 1 15 21
M  V30 24 1 16 19
M  V30 25 1 17 21
M  V30 26 2 17 22
M  V30 27 1 18 23
M  V30 28 1 19 24
M  V30 29 1 20 25
M  V30 30 1 22 26
M  V30 31 1 23 26
M  V30 32 1 24 25
M  V30 33 2 27 28
M  V30 34 1 27 29
M  V30 35 1 28 30
M  V30 36 2 29 31
M  V30 37 2 30 32
M  V30 38 1 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 11 12 14 19 24)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
159811-51-5

> <cas.index.name>
19-Norpregna-4,9-diene-3,20-dione, 11-[4-(dimethylamino)phenyl]-17-hydroxy-, (11β)-

> <molecular.formula>
C28H35NO3

> <molecular.weight>
433.58

> <boiling.point.predicted>
638.5±55.0 °C    Press: 760 Torr

> <density.predicted>
1.20±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
12.94±0.60    Most Acidic Temp: 25 °C

$$$$
