ChemSpider 2D Image | 3-Hydroxy-3-methyl-5-oxo-5-{[(3alpha,5xi)-21-(alpha-D-xylopyranosyloxy)lanosta-8,24-dien-3-yl]oxy}pentanoic acid | C41H66O10

3-Hydroxy-3-methyl-5-oxo-5-{[(3α,5ξ)-21-(α-D-xylopyranosyloxy)lanosta-8,24-dien-3-yl]oxy}pentanoic acid

  • Molecular FormulaC41H66O10
  • Average mass718.957 Da
  • Monoisotopic mass718.465576 Da
  • ChemSpider ID9654443

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

3-Hydroxy-3-methyl-5-oxo-5-{[(3α,5ξ)-21-(α-D-xylopyranosyloxy)lanosta-8,24-dien-3-yl]oxy}pentanoic acid [ACD/IUPAC Name]
3-Hydroxy-3-methyl-5-oxo-5-{[(3α,5ξ)-21-(α-D-xylopyranosyloxy)lanosta-8,24-dien-3-yl]oxy}pentansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxy-3-méthyl-5-oxo-5-{[(3α,5ξ)-21-(α-D-xylopyranosyloxy)lanosta-8,24-dién-3-yl]oxy}pentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[(3α,5ξ)-21-(α-D-xylopyranosyloxy)lanosta-8,24-dien-3-yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 819.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.6±6.0 kJ/mol
Flash Point: 240.0±27.8 °C
Index of Refraction: 1.568
Molar Refractivity: 193.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 9.17
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 19208.14
ACD/KOC (pH 5.5): 16381.19
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 333.67
ACD/KOC (pH 7.4): 284.56
Polar Surface Area: 163 Å2
Polarizability: 76.8±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 592.5±5.0 cm3

Click to predict properties on the Chemicalize site


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