ChemSpider 2D Image | 3-Sulfodeoxycholic acid | C23H38O7S

3-Sulfodeoxycholic acid

  • Molecular FormulaC23H38O7S
  • Average mass458.609 Da
  • Monoisotopic mass458.233826 Da
  • ChemSpider ID17216207

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

3-Sulfodeoxycholic acid
(3α,5β,12α,13ξ)-12-Hydroxy-3-(sulfooxy)-18-norcholan-24-oic acid [ACD/IUPAC Name]
(3α,5β,12α,13ξ)-12-Hydroxy-3-(sulfooxy)-18-norcholan-24-säure [German] [ACD/IUPAC Name]
67030-48-2 [RN]
Acide (3α,5β,12α,13ξ)-12-hydroxy-3-(sulfooxy)-18-norcholan-24-oïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-[(3α,5β,12α,13ξ,17β)-12-hydroxy-10-methyl-3-(sulfooxy)gonan-17-yl]-, (4R)- [ACD/Index Name]
(4R)-4-[(1S,2S,5R,7R,10S,11S,14R,16S)-16-hydroxy-2-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
Deoxycholic acid 3-sulfate
Deoxycholic acid 3-sulphate

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±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.572
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 350.9±5.0 cm3

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