ChemSpider 2D Image | (2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5R,6R)-3,5-Dihydroxy-2-methyl-6-{[(2S,4aR,4bS,5'R,6aS,6bR,7S,8R,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naph tho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}methyl)tetrahydro-2H-pyran-2,3,4,5-tetrol | C39H63NO11

(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5R,6R)-3,5-Dihydroxy-2-methyl-6-{[(2S,4aR,4bS,5'R,6aS,6bR,7S,8R,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naph tho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}methyl)tetrahydro-2H-pyran-2,3,4,5-tetrol

  • Molecular FormulaC39H63NO11
  • Average mass721.918 Da
  • Monoisotopic mass721.440125 Da
  • ChemSpider ID158835

  • defined stereocentres - 21 of 21 defined stereocentres

More details:

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

(2R,3R,4S,5S,6R)-6-({[(2S,3S,4R,5R,6R)-3,5-Dihydroxy-2-methyl-6-{[(2S,4aR,4bS,5'R,6aS,6bR,7S,8R,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naph tho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}methyl)tetrahydro-2H-pyran-2,3,4,5-tetrol [ACD/IUPAC Name]
27028-76-8 [RN]
MFCD28009143
Solasurine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 851.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 140.7±6.0 kJ/mol
    Flash Point: 469.0±34.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 187.2±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 4
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 3.57
    ACD/KOC (pH 5.5): 13.36
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 118.68
    ACD/KOC (pH 7.4): 443.78
    Polar Surface Area: 180 Å2
    Polarizability: 74.2±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 539.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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