ChemSpider 2D Image | Methyl 4-({(3aS,4S,5S,6aR)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoate | C20H33NO4S

Methyl 4-({(3aS,4S,5S,6aR)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoate

  • Molecular FormulaC20H33NO4S
  • Average mass383.545 Da
  • Monoisotopic mass383.213043 Da
  • ChemSpider ID34989548

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-({(3aS,4S,5S,6aR)-5-Hydroxy-4-[(1E,3S)-3-hydroxy-1-octén-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(3aS,4S,5S,6aR)-3,3a,4,5,6,6a-hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]cyclopenta[b]pyrrol-2-yl]thio]-, methyl ester [ACD/Index Name]
Methyl 4-({(3aS,4S,5S,6aR)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoate [ACD/IUPAC Name]
Methyl-4-({(3aS,4S,5S,6aR)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoat [German] [ACD/IUPAC Name]
80225-28-1 [RN]
tilsuprost [INN]
UNII-C23W8PF2D4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.4±6.0 kJ/mol
Flash Point: 260.3±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 20.81
ACD/KOC (pH 5.5): 166.55
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 160.06
ACD/KOC (pH 7.4): 1280.80
Polar Surface Area: 104 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 313.3±7.0 cm3

Click to predict properties on the Chemicalize site


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