ChemSpider 2D Image | 2-{[(3alpha,7beta)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO6S

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

  • Molecular FormulaC26H45NO6S
  • Average mass499.704 Da
  • Monoisotopic mass499.296753 Da
  • ChemSpider ID25949321

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2-[(4R)-4-[(1R,3aS,3bR,4S,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
2-{[(3α,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,7β)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,7β)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
2-(((3-α,5-β,7-β)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonate
2-(((3-α,5-β,7-β)-3,7-Dihydroxy-24-oxocholan-24-yl) amino)ethanesulfonic acid
2-(((3-α,5-β,7-β)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-Ethanesulfonate
2-(((3-α,5-β,7-β)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-Ethanesulfonic acid
2-((4R)-4-((3R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UR 906 [DBID]

    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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