Found 33 results

Search term: MF = 'C_{39}H_{56}O_{5}'
ChemSpider 2D Image | Betulin 3-caffeate | C39H56O5

Betulin 3-caffeate

  • Molecular FormulaC39H56O5
  • Average mass604.859 Da
  • Monoisotopic mass604.412781 Da
  • ChemSpider ID8328775

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de (3β)-28-hydroxylup-20(29)-én-3-yle [French] [ACD/IUPAC Name]
(3β)-28-Hydroxylup-20(29)-en-3-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate [ACD/IUPAC Name]
(3β)-28-Hydroxylup-20(29)-en-3-yl-(2E)-3-(3,4-dihydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, (3β)-28-hydroxylup-20(29)-en-3-yl ester, (2E)- [ACD/Index Name]
Betulin 3-caffeate
(3β)-28-hydroxylup-20(29)-en-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
[(1R,3As,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
3-O-Caffeoyl-betulin
89130-86-9 [RN]
Betulin caffeate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 686.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 203.8±22.2 °C
    Index of Refraction: 1.589
    Molar Refractivity: 175.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 10.92
    ACD/LogD (pH 5.5): 9.51
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 3546242.75
    ACD/LogD (pH 7.4): 9.50
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 3481765.75
    Polar Surface Area: 87 Å2
    Polarizability: 69.4±0.5 10-24cm3
    Surface Tension: 51.7±5.0 dyne/cm
    Molar Volume: 519.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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