ChemSpider 2D Image | 4-[(17-Acetoxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid | C27H36O8

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

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID22875355

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

4-[(17-Acetoxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
4-[(17-Acetoxy-3,20-dioxopregn-4-en-21-yl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-[(17-acétoxy-3,20-dioxoprégn-4-én-21-yl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[17-(acetyloxy)-3,20-dioxopregn-4-en-21-yl] ester [ACD/Index Name]
148877-95-6 [RN]
4-(2-((8R,9S,10R,13S,14S,17R)-17-acetoxy-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-acetyloxy-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: 646.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±6.0 kJ/mol
    Flash Point: 211.8±25.0 °C
    Index of Refraction: 1.557
    Molar Refractivity: 124.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 11.89
    ACD/KOC (pH 5.5): 91.51
    ACD/LogD (pH 7.4): 0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.50
    Polar Surface Area: 124 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 385.4±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement