ChemSpider 2D Image | 5-{[(1S,3S,5E,7E,9xi,13alpha,14beta,17xi,20S)-1-Hydroxy-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-3-yl]oxy}-5-oxopentanoic acid | C31H48O7

5-{[(1S,3S,5E,7E,9ξ,13α,14β,17ξ,20S)-1-Hydroxy-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-3-yl]oxy}-5-oxopentanoic acid

  • Molecular FormulaC31H48O7
  • Average mass532.709 Da
  • Monoisotopic mass532.340027 Da
  • ChemSpider ID4948183

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

5-{[(1S,3S,5E,7E,9ξ,13α,14β,17ξ,20S)-1-Hydroxy-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-3-yl]oxy}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(1S,3S,5E,7E,9ξ,13α,14β,17ξ,20S)-1-Hydroxy-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-3-yl]oxy}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(1S,3S,5E,7E,9ξ,13α,14β,17ξ,20S)-1-hydroxy-20-(3-hydroxy-3-méthylbutoxy)-9,10-sécoprégna-5,7,10-trién-3-yl]oxy}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, mono[(1S,3S,5E)-3-hydroxy-4-methylene-5-[(2E)-2-[(3aR,7aR)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]cyclohexyl] ester [ACD/Index Name]
143773-34-6 [RN]
22-Oxacalcitriol-3-hemiglutarate
Oct-3-hemiglutarate
Oct-3-HG

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

Density: 1.2±0.1 g/cm3
Boiling Point: 687.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.2±6.0 kJ/mol
Flash Point: 215.0±25.0 °C
Index of Refraction: 1.548
Molar Refractivity: 146.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 377.72
ACD/KOC (pH 5.5): 1311.68
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 20.62
Polar Surface Area: 113 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 461.8±5.0 cm3

Click to predict properties on the Chemicalize site


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