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]methylcarbamate | C30H35FN2O4

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]methylcarbamate

  • Molecular FormulaC30H35FN2O4
  • Average mass506.608 Da
  • Monoisotopic mass506.258087 Da
  • ChemSpider ID24710118

  • 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

[(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]méthylcarbamate 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]-N-methyl-, 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]methylcarbamate [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]methylcarbamat [German] [ACD/IUPAC Name]
Ethyl [(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]methylcarbamate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL500551/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4770.90
ACD/KOC (pH 5.5): 14841.97
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4896.27
ACD/KOC (pH 7.4): 15232.02
Polar Surface Area: 69 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 409.1±5.0 cm3

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