ChemSpider 2D Image | (2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-{[(5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one | C25H35NO9

(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-{[(5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one

  • Molecular FormulaC25H35NO9
  • Average mass493.547 Da
  • Monoisotopic mass493.231171 Da
  • ChemSpider ID29769256

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-{[(5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-on [German] [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-3,4,8,10-Tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-{[(5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-3,4,4a,10b-tetrahydropyrano[3,2-c]isochromen-6(2H)-one [ACD/IUPAC Name]
(2R,3S,4S,4aR,10bS)-3,4,8,10-Tétrahydroxy-2-(hydroxyméthyl)-9-méthoxy-7-{[(5S)-1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl]méthyl}-3,4,4a,10b-tétrahydropyrano[3,2-c]isochromén-6(2H)-one [French] [ACD/IUPAC Name]
Pyrano[3,2-c][2]benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[[(5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl]-, (2R,3S,4S,4aR,10bS)- [ACD/Index Name]
(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-7-[(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)methyl]-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 702.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.0±3.0 kJ/mol
    Flash Point: 378.9±32.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.07
    Polar Surface Area: 149 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 356.3±3.0 cm3

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