ChemSpider 2D Image | 4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid | C25H34O7

4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid

  • Molecular FormulaC25H34O7
  • Average mass446.533 Da
  • Monoisotopic mass446.230438 Da
  • ChemSpider ID22875424

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(17-Hydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(17-hydroxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono(17-hydroxy-3,20-dioxopregn-4-en-21-yl) ester [ACD/Index Name]
3331-69-9 [RN]
4-(2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoic acid
4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 646.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.3±6.0 kJ/mol
    Flash Point: 217.6±25.0 °C
    Index of Refraction: 1.573
    Molar Refractivity: 114.6±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 5.55
    ACD/KOC (pH 5.5): 52.98
    ACD/LogD (pH 7.4): -0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 118 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 347.7±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement