ChemSpider 2D Image | Methyl N-[(3alpha,5beta,7beta,8xi)-3,7-dihydroxy-24-oxocholan-24-yl]-L-alaninate | C28H47NO5

Methyl N-[(3α,5β,7β,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-alaninate

  • Molecular FormulaC28H47NO5
  • Average mass477.677 Da
  • Monoisotopic mass477.345428 Da
  • ChemSpider ID29767591

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

L-Alanine, N-[(3α,5β,7β,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-, methyl ester [ACD/Index Name]
Methyl N-[(3α,5β,7β,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-alaninate [ACD/IUPAC Name]
Methyl-N-[(3α,5β,7β,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]-L-alaninat [German] [ACD/IUPAC Name]
N-[(3α,5β,7β,8ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-alaninate de méthyle [French] [ACD/IUPAC Name]
1491146-51-0 [RN]
methyl (2S)-2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 615.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±6.0 kJ/mol
    Flash Point: 326.0±25.9 °C
    Index of Refraction: 1.527
    Molar Refractivity: 132.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.71
    ACD/KOC (pH 5.5): 2597.98
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 413.71
    ACD/KOC (pH 7.4): 2597.98
    Polar Surface Area: 96 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 429.1±3.0 cm3

    Click to predict properties on the Chemicalize site


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