ChemSpider 2D Image | ({(1R,2S,3aS,9aS)-2-Hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid | C23H34O5

({(1R,2S,3aS,9aS)-2-Hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid

  • Molecular FormulaC23H34O5
  • Average mass390.513 Da
  • Monoisotopic mass390.240631 Da
  • ChemSpider ID26635161

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

({(1R,2S,3aS,9aS)-2-Hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid [ACD/IUPAC Name]
({(1R,2S,3aS,9aS)-2-Hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalin-5-yl}oxy)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[[(1R,2S,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]- [ACD/Index Name]
Acide ({(1R,2S,3aS,9aS)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalén-5-yl}oxy)acétique [French] [ACD/IUPAC Name]
Treprostinil [INN] [USAN] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 587.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 199.3±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 15.71
ACD/KOC (pH 5.5): 55.68
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.63
Polar Surface Area: 87 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 337.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement