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Search term: CKKWHHWNHZSSPN-LIWLXMMZSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-[(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]methanesulfonamide | C27H31FN2O4S

N-[(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]methanesulfonamide

  • Molecular FormulaC27H31FN2O4S
  • Average mass498.609 Da
  • Monoisotopic mass498.198853 Da
  • ChemSpider ID24706635

  • 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

Methanesulfonamide, 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]- [ACD/Index Name]
N-[(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]methanesulfonamide [ACD/IUPAC Name]
N-[(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]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[(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]methansulfonamid [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL493975/
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]methanesulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 684.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.0±34.3 °C
Index of Refraction: 1.612
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 416.36
ACD/KOC (pH 5.5): 2591.71
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 426.44
ACD/KOC (pH 7.4): 2654.46
Polar Surface Area: 94 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 378.1±5.0 cm3

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