ChemSpider 2D Image | 2-{[(3alpha,5beta,8xi,9xi,14xi)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid | C26H45NO8S2

2-{[(3α,5β,8ξ,9ξ,14ξ)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO8S2
  • Average mass563.767 Da
  • Monoisotopic mass563.258667 Da
  • ChemSpider ID65174

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

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

2-{[(3α,5β,8ξ,9ξ,14ξ)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,8ξ,9ξ,14ξ)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,5β,8ξ,9ξ,14ξ)-24-oxo-3-(sulfooxy)cholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,8ξ,9ξ,14ξ)-24-oxo-3-(sulfooxy)cholan-24-yl]amino]- [ACD/Index Name]
(3α-sulfato-5β-cholan-24-oyl)-2'-aminoethanesulfonate
15324-65-9 [RN]
2-[[(4R)-4-[(3R,5R,10S,13R,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
3α-Sulfatolithocholyltaurine
Ethanesulfonic acid, 2-(((3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-
Slct-3-sulfate
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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: 1.571
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.41
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 427.5±5.0 cm3

Click to predict properties on the Chemicalize site


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