ChemSpider 2D Image | 4-Oxo-4-[(3alpha,5alpha,25R)-spirostan-3-yloxy]butanoic acid | C31H48O6

4-Oxo-4-[(3α,5α,25R)-spirostan-3-yloxy]butanoic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID17467522

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

4-Oxo-4-[(3α,5α,25R)-spirostan-3-yloxy]butanoic acid [ACD/IUPAC Name]
4-Oxo-4-[(3α,5α,25R)-spirostan-3-yloxy]butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-[(3α,5α,25R)-spirostan-3-yloxy]butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3α,5α,25R)-spirostan-3-yl] ester [ACD/Index Name]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.9 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±6.0 kJ/mol
    Flash Point: 195.0±19.4 °C
    Index of Refraction: 1.553
    Molar Refractivity: 140.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 6.72
    ACD/LogD (pH 5.5): 5.30
    ACD/BCF (pH 5.5): 3384.58
    ACD/KOC (pH 5.5): 5595.44
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 53.94
    ACD/KOC (pH 7.4): 89.18
    Polar Surface Area: 82 Å2
    Polarizability: 55.6±0.5 10-24cm3
    Surface Tension: 48.1±5.0 dyne/cm
    Molar Volume: 438.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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