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Search term: POZMLHLBWZRXDS-QHNZEKIYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Ethyl {(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-{5-[3-(trifluoromethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}carbamate | C30H33F3N2O4

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

  • Molecular FormulaC30H33F3N2O4
  • Average mass542.589 Da
  • Monoisotopic mass542.239258 Da
  • ChemSpider ID24688086

  • 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)-1-Méthyl-3-oxo-9-[(E)-2-{5-[3-(trifluorométhyl)phényl]-2-pyridinyl}vinyl]dodécahydronaphto[2,3-c]furan-6-yl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-dodecahydro-1-methyl-3-oxo-9-[(E)-2-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]ethenyl]naphtho[2,3-c]furan-6-yl]-, ethyl ester [ACD/Index Name]
Ethyl {(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-{5-[3-(trifluoromethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}carbamate [ACD/IUPAC Name]
Ethyl-{(1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-[(E)-2-{5-[3-(trifluormethyl)phenyl]-2-pyridinyl}vinyl]dodecahydronaphtho[2,3-c]furan-6-yl}carbamat [German] [ACD/IUPAC Name]
ethyl (1R,3aR,4aR,6R,8aR,9S,9aS)-1-methyl-3-oxo-9-((E)-2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-dodecahydronaphtho[2,3-c]furan-6-ylcarbamate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449425/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 364.0±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9527.80
ACD/KOC (pH 5.5): 24358.39
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9767.22
ACD/KOC (pH 7.4): 24970.46
Polar Surface Area: 78 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 420.4±5.0 cm3

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