ChemSpider 2D Image | 2-{[(3alpha,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO7S

2-{[(3α,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO7S
  • Average mass515.703 Da
  • Monoisotopic mass515.291687 Da
  • ChemSpider ID28651903

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

2-{[(3α,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
81-24-3 [RN]
90082-04-5 [RN]
Taurocholic acid [Wiki]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.565
    Molar Refractivity: 132.8±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -3.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 153 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 407.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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