ChemSpider 2D Image | 3-{[(3alpha,12beta,23S,24S,25S)-12-Hydroxy-24-methyl-7,26-dioxo-18,23:23,26-diepoxylanost-8-en-3-yl]oxy}-3-oxopropanoic acid | C34H48O9

3-{[(3α,12β,23S,24S,25S)-12-Hydroxy-24-methyl-7,26-dioxo-18,23:23,26-diepoxylanost-8-en-3-yl]oxy}-3-oxopropanoic acid

  • Molecular FormulaC34H48O9
  • Average mass600.740 Da
  • Monoisotopic mass600.329834 Da
  • ChemSpider ID78443427

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

3-{[(3α,12β,23S,24S,25S)-12-Hydroxy-24-methyl-7,26-dioxo-18,23:23,26-diepoxylanost-8-en-3-yl]oxy}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[(3α,12β,23S,24S,25S)-12-Hydroxy-24-methyl-7,26-dioxo-18,23:23,26-diepoxylanost-8-en-3-yl]oxy}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(3α,12β,23S,24S,25S)-12-hydroxy-24-méthyl-7,26-dioxo-18,23:23,26-diépoxylanost-8-én-3-yl]oxy}-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(3α,12β,23S,24S,25S)-18,23:23,26-diepoxy-12-hydroxy-24-methyl-7,26-dioxolanost-8-en-3-yl] ester [ACD/Index Name]
Officimalonic acid C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 759.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.1±6.0 kJ/mol
Flash Point: 237.8±26.4 °C
Index of Refraction: 1.575
Molar Refractivity: 155.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 7.44
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 61.6±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 469.8±5.0 cm3

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