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ChemSpider 2D Image | Ursodeoxycholic acid 3-sulfate | C24H40O7S

Ursodeoxycholic acid 3-sulfate

  • Molecular FormulaC24H40O7S
  • Average mass472.635 Da
  • Monoisotopic mass472.249481 Da
  • ChemSpider ID13628379
  • defined stereocentres - 9 of 10 defined stereocentres


More details:





Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,7β)-7-Hydroxy-3-(sulfooxy)cholan-24-oic acid [ACD/IUPAC Name]
(3β,7β)-7-Hydroxy-3-(sulfooxy)cholan-24-säure [German] [ACD/IUPAC Name]
(3β,7β,8ξ)-7-Hydroxy-3-(sulfooxy)cholan-24-oic acid [ACD/IUPAC Name]
(3β,7β,8ξ)-7-Hydroxy-3-(sulfooxy)cholan-24-säure [German] [ACD/IUPAC Name]
68780-73-4 [RN]
Acide (3β,7β)-7-hydroxy-3-(sulfooxy)cholan-24-oïque [French] [ACD/IUPAC Name]
Acide (3β,7β,8ξ)-7-hydroxy-3-(sulfooxy)cholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7-hydroxy-3-(sulfooxy)-, (3β,7β)- [ACD/Index Name]
Cholan-24-oic acid, 7-hydroxy-3-(sulfooxy)-, (3β,7β,8ξ)- [ACD/Index Name]
Ursodeoxycholic acid 3-sulfate
More...

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: 1.3±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 120.1±0.0 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 47.6±0.0 10-24cm3
Surface Tension: 56.6±0.0 dyne/cm
Molar Volume: 366.8±0.0 cm3

Click to predict properties on the Chemicalize site






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