ChemSpider 2D Image | Bruceoside A | C32H42O16

Bruceoside A

  • Molecular FormulaC32H42O16
  • Average mass682.666 Da
  • Monoisotopic mass682.247314 Da
  • ChemSpider ID390381

  • defined stereocentres - 16 of 16 defined stereocentres

More details:

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

(11β,12α,15β)-2-(β-D-Glucopyranosyloxy)-11,12-dihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-3,16-dioxo-13,20-époxypicras-1-én-21-oate de méthyle [French] [ACD/IUPAC Name]
63306-30-9 [RN]
Bruceoside A
Methyl (11β,12α,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicras-1-en-21-oat [German] [ACD/IUPAC Name]
Picras-1-en-21-oic acid, 13,20-epoxy-2-(β-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-3,16-dioxo-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504960/
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
MFCD01704317

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

C08753 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 895.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 147.8±6.0 kJ/mol
    Flash Point: 284.0±27.8 °C
    Index of Refraction: 1.633
    Molar Refractivity: 157.2±0.4 cm3
    #H bond acceptors: 16
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 3
    ACD/LogP: 1.62
    ACD/LogD (pH 5.5): 0.59
    ACD/BCF (pH 5.5): 1.64
    ACD/KOC (pH 5.5): 49.70
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 49.70
    Polar Surface Area: 245 Å2
    Polarizability: 62.3±0.5 10-24cm3
    Surface Tension: 78.4±5.0 dyne/cm
    Molar Volume: 440.3±5.0 cm3

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