ChemSpider 2D Image | Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-cyanophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate | C30H33N3O4

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

  • Molecular FormulaC30H33N3O4
  • Average mass499.601 Da
  • Monoisotopic mass499.247101 Da
  • ChemSpider ID24685699

  • 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-Cyanophényl)-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-cyanophenyl)-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-cyanophenyl)-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-cyanphenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamat [German] [ACD/IUPAC Name]
ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-cyanophenyl)pyridin-2-yl)vinyl)-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL442649/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 386.9±32.9 °C
Index of Refraction: 1.609
Molar Refractivity: 138.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2146.00
ACD/KOC (pH 5.5): 8402.72
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2179.83
ACD/KOC (pH 7.4): 8535.20
Polar Surface Area: 101 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 398.9±5.0 cm3

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