ChemSpider 2D Image | Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate | C29H33FN2O4

Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate

  • Molecular FormulaC29H33FN2O4
  • Average mass492.582 Da
  • Monoisotopic mass492.242432 Da
  • ChemSpider ID34896856

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-Fluorophényl)-2-pyridinyl]vinyl}-1-méthyl-3-oxododécahydronaphto[2,3-c]furan-6-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester [ACD/Index Name]
Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate [ACD/IUPAC Name]
Ethyl-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorphenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamat [German] [ACD/IUPAC Name]
618385-01-6 [RN]
Vorapaxar [INN] [USAN] [Wiki]
Vorapaxar(SCH 530348)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2390.70
ACD/KOC (pH 5.5): 9053.29
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2451.45
ACD/KOC (pH 7.4): 9283.33
Polar Surface Area: 78 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 394.2±5.0 cm3

Click to predict properties on the Chemicalize site


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