ChemSpider 2D Image | Tauroursodeoxycholic Acid-d5 | C26H40D5NO6S

Tauroursodeoxycholic Acid-d5

  • Molecular FormulaC26H40D5NO6S
  • Average mass504.734 Da
  • Monoisotopic mass504.328156 Da
  • ChemSpider ID48063876

  • defined stereocentres - 10 of 10 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

1207294-25-4 [RN]
2-{[(3α,5α,7β)-3,7-Dihydroxy-24-oxo(2,2,3,4,4-2H5)cholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5α,7β)-3,7-Dihydroxy-24-oxo(2,2,3,4,4-2H5)cholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,5α,7β)-3,7-dihydroxy-24-oxo(2,2,3,4,4-2H5)cholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5α,7β)-3,7-dihydroxy-24-oxocholan-24-yl-2,2,3,4,4-d5]amino]- [ACD/Index Name]
Tauroursodeoxycholic Acid-d5
2-[[(4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,7-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Tauroursodeoxycholate-d5

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.552
    Molar Refractivity: 131.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -2.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 132 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 410.7±3.0 cm3

    Click to predict properties on the Chemicalize site


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