ChemSpider 2D Image | 3-{[(3alpha,24R)-25-Hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropanoic acid | C33H54O6

3-{[(3α,24R)-25-Hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropanoic acid

  • Molecular FormulaC33H54O6
  • Average mass546.778 Da
  • Monoisotopic mass546.392029 Da
  • ChemSpider ID23281672

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

3-{[(3α,24R)-25-Hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropanoic acid [ACD/IUPAC Name]
3-{[(3α,24R)-25-Hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropansäure [German] [ACD/IUPAC Name]
Acide 3-{[(3α,24R)-25-hydroxy-20,24-époxydammaran-3-yl]oxy}-3-oxopropanoïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(3α,24R)-20,24-epoxy-25-hydroxydammaran-3-yl] ester [ACD/Index Name]
3-O-malonylepiocotillol II

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

Density: 1.1±0.1 g/cm3
Boiling Point: 620.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.5±6.0 kJ/mol
Flash Point: 187.4±18.1 °C
Index of Refraction: 1.543
Molar Refractivity: 151.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.44
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 820.18
ACD/KOC (pH 5.5): 717.14
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 85.14
ACD/KOC (pH 7.4): 74.44
Polar Surface Area: 93 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 46.8±5.0 dyne/cm
Molar Volume: 479.9±5.0 cm3

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