ChemSpider 2D Image | 2-{[(3alpha,5alpha,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-~2~H_4_)cholan-24-yl]amino}ethanesulfonic acid | C26H41D4NO7S

2-{[(3α,5α,7α,12α)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H41D4NO7S
  • Average mass519.728 Da
  • Monoisotopic mass519.316772 Da
  • ChemSpider ID48063875
  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

2-{[(3α,5α,7α,12α)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5α,7α,12α)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,5α,7α,12α)-3,7,12-trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5α,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]amino]- [ACD/Index Name]
2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
252030-90-3 [RN]
PUBCHEM_71752331
Taurocholic Acid-d4 MaxSpec® Standard

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 407.7±3.0 cm3

Click to predict properties on the Chemicalize site






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