ChemSpider 2D Image | taurolithocholic acid sulfate | C26H45NO8S2

taurolithocholic acid sulfate

  • Molecular FormulaC26H45NO8S2
  • Average mass563.767 Da
  • Monoisotopic mass563.258667 Da
  • ChemSpider ID389078
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3α,5β,20R,24Z)-N-(2-Sulfoethyl)-3-(sulfooxy)cholan-24-imidic acid [ACD/IUPAC Name]
(3α,5β,20R,24Z)-N-(2-Sulfoethyl)-3-(sulfooxy)cholan-24-imidsäure [German] [ACD/IUPAC Name]
2-{[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β)-24-Oxo-3-(sulfooxy)cholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide (3α,5β,20R,24Z)-N-(2-sulfoéthyl)-3-(sulfooxy)cholan-24-imidique [French] [ACD/IUPAC Name]
Acide 2-{[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Cholan-24-imidic acid, N-(2-sulfoethyl)-3-(sulfooxy)-, (3α,5β,20R,24Z)- [ACD/Index Name]
Ethanesulfonic acid, 2-(((3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-
Ethanesulfonic acid, 2-[[(3α,5β)-24-oxo-3-(sulfooxy)cholan-24-yl]amino]- [ACD/Index Name]
Taurolithocholic acid 3-sulfate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03642 [DBID]
CHEBI:17864 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 139.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.37
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 388.2±7.0 cm3

Click to predict properties on the Chemicalize site






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