ChemSpider 2D Image | 2-{[(3alpha,5beta,12alpha)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonatato | C26H42NO7S

2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonatato

  • Molecular FormulaC26H42NO7S
  • Average mass512.680 Da
  • Monoisotopic mass512.268738 Da
  • ChemSpider ID76963012

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonatato [ACD/IUPAC Name]
2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonato, 2-[[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino]-, ion(1-) [ACD/Index Name]
2[(3α,12α-dihydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonate
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonate
7-ketotaurodeoxycholate
7-oxotaurodeoxycholate
7-oxo-taurodeoxycholate
N-(3α,12α-dihydroxy-7-oxo-5β-cholan-24-oyl)taurine(1-)

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: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.02
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement