Treprostinil
C23H34O5
81846-19-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  30 32 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 11.8908 4.7113 0.0 0
M  V30 2 C 13.3555 4.2355 0.0 0
M  V30 3 C 14.4999 5.2659 0.0 0 CFG=1
M  V30 4 C 15.9646 4.7900 0.0 0
M  V30 5 O 14.1797 6.7723 0.0 0
M  V30 6 C 17.1090 5.8204 0.0 0
M  V30 7 C 18.5737 5.3446 0.0 0
M  V30 8 C 19.7181 6.3752 0.0 0
M  V30 9 C 21.1828 5.8991 0.0 0
M  V30 10 O 12.2410 1.3794 0.0 0
M  V30 11 O 3.8500 2.6674 0.0 0
M  V30 12 C 2.3100 2.6674 0.0 0
M  V30 13 C 1.5400 1.3336 0.0 0
M  V30 14 O 2.3100 0.0000 0.0 0
M  V30 15 O 0.0000 1.3336 0.0 0
M  V30 16 C 9.2400 4.0011 0.0 0 CFG=2
M  V30 17 C 8.4700 2.6674 0.0 0 CFG=2
M  V30 18 C 10.7465 3.6809 0.0 0 CFG=1
M  V30 19 C 8.4700 5.3347 0.0 0
M  V30 20 C 6.9300 2.6674 0.0 0
M  V30 21 C 9.5006 1.5229 0.0 0
M  V30 22 C 10.9074 2.1494 0.0 0 CFG=2
M  V30 23 C 6.9300 5.3347 0.0 0
M  V30 24 C 6.1600 4.0011 0.0 0
M  V30 25 C 6.1600 6.6684 0.0 0
M  V30 26 C 4.6200 4.0011 0.0 0
M  V30 27 C 4.6200 6.6684 0.0 0
M  V30 28 C 3.8500 5.3347 0.0 0
M  V30 29 H 10.1452 5.2469 0.0 0
M  V30 30 H 7.8437 1.2605 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 18 1 CFG=1
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 3 5 CFG=1
M  V30 6 1 4 6
M  V30 7 1 6 7
M  V30 8 1 7 8
M  V30 9 1 8 9
M  V30 10 1 22 10 CFG=3
M  V30 11 1 11 12
M  V30 12 1 11 26
M  V30 13 1 12 13
M  V30 14 1 13 14
M  V30 15 2 13 15
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 16 29 CFG=1
M  V30 20 1 17 20
M  V30 21 1 17 21
M  V30 22 1 17 30 CFG=1
M  V30 23 1 18 22
M  V30 24 1 19 23
M  V30 25 1 20 24
M  V30 26 1 21 22
M  V30 27 1 23 24
M  V30 28 2 23 25
M  V30 29 2 24 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 2 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 3 16 17 18 22)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
81846-19-7

> <cas.index.name>
Acetic acid, 2-[[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-

> <molecular.formula>
C23H34O5

> <molecular.weight>
390.51

> <melting.point.experimental>
126-127 °C

> <boiling.point.predicted>
587.1±50.0 °C    Press: 760 Torr

> <density.predicted>
1.158±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.19±0.10    Most Acidic Temp: 25 °C

$$$$
