ChemSpider 2D Image | 3-{[(3alpha,12beta,23S)-12-Hydroxy-24-methyl-7,26-dioxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-oxopropanoic acid | C34H48O8

3-{[(3α,12β,23S)-12-Hydroxy-24-methyl-7,26-dioxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-oxopropanoic acid

  • Molecular FormulaC34H48O8
  • Average mass584.740 Da
  • Monoisotopic mass584.334900 Da
  • ChemSpider ID78443373

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3-{[(3α,12β,23S)-12-Hydroxy-24-methyl-7,26-dioxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[(3α,12β,23S)-12-Hydroxy-24-methyl-7,26-dioxo-23,26-epoxylanosta-8,24-dien-3-yl]oxy}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(3α,12β,23S)-12-hydroxy-24-méthyl-7,26-dioxo-23,26-époxylanosta-8,24-dién-3-yl]oxy}-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(3α,12β,23S)-23,26-epoxy-12-hydroxy-24-methyl-7,26-dioxolanosta-8,24-dien-3-yl] ester [ACD/Index Name]
Officimalonic acid B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 227.6±26.4 °C
Index of Refraction: 1.567
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 13.60
ACD/KOC (pH 5.5): 37.62
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 4.07
Polar Surface Area: 127 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 51.8±5.0 dyne/cm
Molar Volume: 474.7±5.0 cm3

Click to predict properties on the Chemicalize site


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