ChemSpider 2D Image | 2-{[(3alpha,7alpha,8xi)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO6S

2-{[(3α,7α,8ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO6S
  • Average mass499.704 Da
  • Monoisotopic mass499.296753 Da
  • ChemSpider ID18525201

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2-{[(3α,7α,8ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,7α,8ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,7α,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,7α,8ξ)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
2-((R)-4-((3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid
90082-02-3 [RN]
MFCD00232922 [MDL number]
Taurochenodeoxycholic acid [Wiki]
Taurochenodesoxycholic acid

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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