Iloprost
C22H32O4
78919-13-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  28 29 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.8445 4.5160 0.0 0
M  V30 2 C 14.1782 5.2860 0.0 0
M  V30 3 C 15.5118 4.5160 0.0 0 CFG=1
M  V30 4 C 16.8455 5.2860 0.0 0 CFG=3
M  V30 5 O 15.5118 2.9760 0.0 0
M  V30 6 C 18.1793 4.5158 0.0 0
M  V30 7 C 16.8455 6.8259 0.0 0
M  V30 8 C 19.5130 5.2859 0.0 0
M  V30 9 C 20.8467 6.0559 0.0 0
M  V30 10 C 22.1805 6.8259 0.0 0
M  V30 11 O 12.4943 7.8480 0.0 0
M  V30 12 C 6.6830 2.6156 0.0 0
M  V30 13 C 5.2184 3.0915 0.0 0
M  V30 14 C 4.0739 2.0610 0.0 0
M  V30 15 C 2.6093 2.5369 0.0 0
M  V30 16 C 1.4647 1.5063 0.0 0
M  V30 17 O 0.0000 1.9823 0.0 0
M  V30 18 O 1.7849 0.0000 0.0 0
M  V30 19 C 10.1039 4.6595 0.0 0 CFG=2
M  V30 20 C 9.0734 5.8041 0.0 0 CFG=2
M  V30 21 C 11.5107 5.2860 0.0 0 CFG=1
M  V30 22 C 9.3338 3.3259 0.0 0
M  V30 23 C 7.6664 5.1776 0.0 0
M  V30 24 C 9.8434 7.1377 0.0 0
M  V30 25 C 11.3497 6.8176 0.0 0 CFG=2
M  V30 26 C 7.8275 3.6460 0.0 0
M  V30 27 H 11.1343 3.5151 0.0 0
M  V30 28 H 8.0428 6.9485 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 21 1 CFG=3
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 5 CFG=3
M  V30 6 1 4 6
M  V30 7 1 4 7
M  V30 8 1 6 8
M  V30 9 3 8 9
M  V30 10 1 9 10
M  V30 11 1 25 11 CFG=1
M  V30 12 1 12 13
M  V30 13 2 12 26
M  V30 14 1 13 14
M  V30 15 1 14 15
M  V30 16 1 15 16
M  V30 17 1 16 17
M  V30 18 2 16 18
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 19 27 CFG=3
M  V30 23 1 20 23
M  V30 24 1 20 24
M  V30 25 1 20 28 CFG=3
M  V30 26 1 21 25
M  V30 27 1 22 26
M  V30 28 1 23 26
M  V30 29 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 19 20 21 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
78919-13-8

> <cas.index.name>
Pentanoic acid, 5-[(3aS,4R,5R,6aS)-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-4-methyl-1-octen-6-yn-1-yl]-2(1H)-pentalenylidene]-, (5E)-

> <molecular.formula>
C22H32O4

> <molecular.weight>
360.49

> <boiling.point.predicted>
539.239±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.211±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.768±0.10    Most Acidic Temp: 25 °C

$$$$
