ChemSpider 2D Image | Taurochenodeoxycholic acid 3-sulfate | C26H45NO9S2

Taurochenodeoxycholic acid 3-sulfate

  • Molecular FormulaC26H45NO9S2
  • Average mass579.767 Da
  • Monoisotopic mass579.253601 Da
  • ChemSpider ID19993791

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-{[(3α,5β,7α,8ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,7α,8ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
67030-59-5 [RN]
Acide 2-{[(3α,5β,7α,8ξ)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-(((3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-, (S)-
Ethanesulfonic acid, 2-[[(3α,5β,7α,8ξ)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]- [ACD/Index Name]
Taurochenodeoxycholic acid 3-sulfate
2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-Hydroxy-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-Sulfooxy-7α-hydroxy-5β-cholan-24-oyl-taurine
N-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine 3-sulfate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 141.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -4.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 425.3±5.0 cm3

Click to predict properties on the Chemicalize site


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