ChemSpider 2D Image | 3-[Dimethyl(3-{[(3alpha,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxy-1-propanesulfonate | C32H58N2O8S

3-[Dimethyl(3-{[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxy-1-propanesulfonate

  • Molecular FormulaC32H58N2O8S
  • Average mass630.877 Da
  • Monoisotopic mass630.391357 Da
  • ChemSpider ID17467713

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, inner salt [ACD/Index Name]
3-[Dimethyl(3-{[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxy-1-propanesulfonate [ACD/IUPAC Name]
3-[Diméthyl(3-{[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxy-1-propanesulfonate [French] [ACD/IUPAC Name]
3-[Dimethyl(3-{[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]-2-hydroxy-1-propansulfonat [German] [ACD/IUPAC Name]
3-[dimethyl-[3-[[(4R)-4-[(3R,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]pentanoyl]amino]propyl]azaniumyl]-2-hydroxypropane-1-sulfonate

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 3
    ACD/LogP: -4.39
    ACD/LogD (pH 5.5): -3.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 176 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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