ChemSpider 2D Image | Yuanhuacin | C37H44O10

Yuanhuacin

  • Molecular FormulaC37H44O10
  • Average mass648.739 Da
  • Monoisotopic mass648.293457 Da
  • ChemSpider ID73989766

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1R,6S,7S,8R,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012, 16]nonadec-3-en-17-yl benzoate [ACD/IUPAC Name]
(1R,6S,7S,8R,11S,12R,14S,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-16-isopropenyl-4,18-dimethyl-14-[(1E,3E)-1,3-nonadien-1-yl]-5-oxo-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012, 16]nonadec-3-en-17-yl-benzoat [German] [ACD/IUPAC Name]
60195-70-2 [RN]
6H-2,8b-Epoxyoxireno[6,7]azuleno[5,4-e]-1,3-benzodioxol-6-one, 10-(benzoyloxy)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a-dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-[(1E,3E)-1, 3-nonadien-1-yl]-, (2S,3aR,3bS,4aR,5S,5aS,8bR,9R,10R,10aS)- [ACD/Index Name]
Benzoate de (1R,6S,7S,8R,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxyméthyl)-16-isopropényl-4,18-diméthyl-14-[(1E,3E)-1,3-nonadién-1-yl]-5-oxo-9,13,15,19-tétraoxahexacyclo[12.4.1.01,11.02,6.0 8,10.012,16]nonadéc-3-én-17-yle [French] [ACD/IUPAC Name]
Yuanhuacin
MFCD01684121
Yuanhuacine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 765.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 117.0±3.0 kJ/mol
    Flash Point: 236.9±26.4 °C
    Index of Refraction: 1.634
    Molar Refractivity: 170.5±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 3
    ACD/LogP: 9.30
    ACD/LogD (pH 5.5): 7.90
    ACD/BCF (pH 5.5): 590445.31
    ACD/KOC (pH 5.5): 470522.84
    ACD/LogD (pH 7.4): 7.90
    ACD/BCF (pH 7.4): 590309.19
    ACD/KOC (pH 7.4): 470414.38
    Polar Surface Area: 144 Å2
    Polarizability: 67.6±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 477.1±5.0 cm3

    Click to predict properties on the Chemicalize site


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