ChemSpider 2D Image | (3alpha,5beta,7alpha,12alpha)-7,12-Dihydroxy-3-iodocholan-24-oic acid | C24H39IO4

(3α,5β,7α,12α)-7,12-Dihydroxy-3-iodocholan-24-oic acid

  • Molecular FormulaC24H39IO4
  • Average mass518.469 Da
  • Monoisotopic mass518.189270 Da
  • ChemSpider ID118876

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5β,7α,12α)-7,12-Dihydroxy-3-iodcholan-24-säure [German] [ACD/IUPAC Name]
(3α,5β,7α,12α)-7,12-Dihydroxy-3-iodocholan-24-oic acid [ACD/IUPAC Name]
Acide (3α,5β,7α,12α)-7,12-dihydroxy-3-iodocholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 7,12-dihydroxy-3-iodo-, (3α,5β,7α,12α)- [ACD/Index Name]
(R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-Dihydroxy-3-iodo-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
3-iodocholic acid
85121-73-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 600.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 110.23
ACD/KOC (pH 5.5): 590.15
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.76
ACD/KOC (pH 7.4): 9.42
Polar Surface Area: 78 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 362.2±5.0 cm3

Click to predict properties on the Chemicalize site


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