ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy-24-(4-thiomorpholinyl)cholan-24-one | C28H47NO4S

(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy-24-(4-thiomorpholinyl)cholan-24-one

  • Molecular FormulaC28H47NO4S
  • Average mass493.742 Da
  • Monoisotopic mass493.322571 Da
  • ChemSpider ID29768609

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy-24-(4-thiomorpholinyl)cholan-24-on [German] [ACD/IUPAC Name]
(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy-24-(4-thiomorpholinyl)cholan-24-one [ACD/IUPAC Name]
(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy-24-(4-thiomorpholinyl)cholan-24-one [French] [ACD/IUPAC Name]
Cholan-24-one, 3,7,12-trihydroxy-24-(4-thiomorpholinyl)-, (3α,5β,7α,8ξ,12α)- [ACD/Index Name]
(4R)-1-thiomorpholin-4-yl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 668.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.4±6.0 kJ/mol
    Flash Point: 357.9±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 137.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.03
    ACD/KOC (pH 5.5): 830.07
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.03
    ACD/KOC (pH 7.4): 830.07
    Polar Surface Area: 106 Å2
    Polarizability: 54.6±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 416.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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