ChemSpider 2D Image | Taurocholic acid | C26H45NO7S

Taurocholic acid

  • Molecular FormulaC26H45NO7S
  • Average mass515.703 Da
  • Monoisotopic mass515.291687 Da
  • ChemSpider ID6423
  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source

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

(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12-Trihydroxy-N-(2-sulfoethyl)cholan-24-imidic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ,12α,20R,24Z)-3,7,12-Trihydroxy-N-(2-sulfoethyl)cholan-24-imidsäure [German] [ACD/IUPAC Name]
2-[(3a,7a,12a-Trihydroxy-24-oxo-5b-cholan-24-yl)amino]ethanesulfonic acid
2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
2-[[(3a,5b,7a,12a)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino]ethanesulfonic Acid
2-{[(3a,5b,7a,8x,12a)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
201-336-2 [EINECS]
3α,7α,12α-Trihydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide

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

AIDS011966 [DBID]
AIDS-011966 [DBID]
CHEBI:28865 [DBID]
LMST05040001 [DBID]
NSC 25505 [DBID]
NSC25505 [DBID]

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: 1.565
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

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