ChemSpider 2D Image | (1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0~1,5~.0~10,12~]pentadeca-2,7-dien-4-yl 3,5-diethyl-1,2-oxazole-4-carboxylate | C28H37NO7

(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl 3,5-diethyl-1,2-oxazole-4-carboxylate

  • Molecular FormulaC28H37NO7
  • Average mass499.596 Da
  • Monoisotopic mass499.256989 Da
  • ChemSpider ID73987248

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl 3,5-diethyl-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-Dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-4-yl-3,5-diethyl-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
3,5-Diéthyl-1,2-oxazole-4-carboxylate de (1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxyméthyl)-3,11,11,14-tétraméthyl-15-oxotétracyclo[7.5.1.01,5.010,12]pentadéca-2,7-dién-4-yle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3,5-diethyl-, (1aR,2R,5R,5aS,6S,8aS,9R,10aR)-1a,2,5,5a,6,9,10,10a-octahydro-5,5a-dihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopro pa[e]cyclodecen-6-yl ester [ACD/Index Name]
1383547-60-1 [RN]
ingenol disoxate [INN] [USAN]
MFCD30747922

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 685.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.6±3.0 kJ/mol
    Flash Point: 368.3±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 130.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4608.44
    ACD/KOC (pH 5.5): 14586.96
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4608.00
    ACD/KOC (pH 7.4): 14585.57
    Polar Surface Area: 130 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 379.3±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement