ChemSpider 2D Image | (3alpha,5beta,7alpha,12beta)-7,12-Dihydroxy-24-oxo-24-[(2-sulfoethyl)amino]cholane-3-sulfonic acid | C26H45NO9S2

(3α,5β,7α,12β)-7,12-Dihydroxy-24-oxo-24-[(2-sulfoethyl)amino]cholane-3-sulfonic acid

  • Molecular FormulaC26H45NO9S2
  • Average mass579.767 Da
  • Monoisotopic mass579.253601 Da
  • ChemSpider ID24850141

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12β)-7,12-Dihydroxy-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-sulfonsäure [German] [ACD/IUPAC Name]
(3α,5β,7α,12β)-7,12-Dihydroxy-24-oxo-24-[(2-sulfoethyl)amino]cholane-3-sulfonic acid [ACD/IUPAC Name]
Acide (3α,5β,7α,12β)-7,12-dihydroxy-24-oxo-24-[(2-sulfoéthyl)amino]cholane-3-sulfonique [French] [ACD/IUPAC Name]
Cholane-3-sulfonic acid, 7,12-dihydroxy-24-oxo-24-[(2-sulfoethyl)amino]-, (3α,5β,7α,12β)- [ACD/Index Name]
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5-sulfonic acid
(1S,2S,5R,7R,9R,10R,11S,14R,15R,16R)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5-sulfonic acid
67030-59-5 [RN]
Taurochenodeoxycholate-3-sulfate
Taurochenodeoxycholic acid 3a-sulfate
Taurochenodeoxycholic acid 3a-sulphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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: 1.594
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -1.12
ACD/LogD (pH 5.5): -6.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 417.2±5.0 cm3

Click to predict properties on the Chemicalize site


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