ChemSpider 2D Image | 2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}vinyl]-5-(3-fluorophenyl)pyridinium | C29H34FN2O4

2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}vinyl]-5-(3-fluorophenyl)pyridinium

  • Molecular FormulaC29H34FN2O4
  • Average mass493.589 Da
  • Monoisotopic mass493.249725 Da
  • ChemSpider ID34448745
  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}vinyl]-5-(3-fluorophenyl)pyridinium [ACD/IUPAC Name]
2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(Ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}vinyl]-5-(3-fluorphenyl)pyridinium [German] [ACD/IUPAC Name]
2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(Éthoxycarbonyl)amino]-3-méthyl-1-oxododécahydronaphto[2,3-c]furan-4-yl}vinyl]-5-(3-fluorophényl)pyridinium [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, conjugate monoacid [ACD/Index Name]
2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium
vorapaxar(1+)

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

Density:
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:
Molar Refractivity:
#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: 79 Å2
Polarizability:
Surface Tension:
Molar Volume:

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