ChemSpider 2D Image | 4-{[(5alpha,7alpha,12alpha)-7,12-Dihydroxy-3-oxocholan-24-yl]oxy}-4-oxobutanoic acid | C28H44O7

4-{[(5α,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC28H44O7
  • Average mass492.645 Da
  • Monoisotopic mass492.308716 Da
  • ChemSpider ID48063796

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

4-{[(5α,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(5α,7α,12α)-7,12-Dihydroxy-3-oxocholan-24-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(5α,7α,12α)-7,12-dihydroxy-3-oxocholan-24-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(5α,7α,12α)-7,12-dihydroxy-3-oxocholan-24-yl] ester [ACD/Index Name]
3-Keto Petromyzonol 24-Hemisuccinate
3-Keto Petromyzonol-24-hemisuccinate
4-[(4R)-4-[(5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentoxy]-4-oxobutanoic acid
550298-38-9 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.4 mmHg at 25°C
    Enthalpy of Vaporization: 109.7±6.0 kJ/mol
    Flash Point: 209.1±25.0 °C
    Index of Refraction: 1.541
    Molar Refractivity: 130.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 6.51
    ACD/KOC (pH 5.5): 64.97
    ACD/LogD (pH 7.4): -0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.03
    Polar Surface Area: 121 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 413.9±3.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement