ChemSpider 2D Image | (3beta,5beta,11alpha)-5,11,14,19-Tetrahydroxy-3-[(14-hydroxytetradecanoyl)oxy]bufa-20,22-dienolide | C38H60O9

(3β,5β,11α)-5,11,14,19-Tetrahydroxy-3-[(14-hydroxytetradecanoyl)oxy]bufa-20,22-dienolide

  • Molecular FormulaC38H60O9
  • Average mass660.878 Da
  • Monoisotopic mass660.423706 Da
  • ChemSpider ID8969770

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β,5β,11α)-5,11,14,19-Tetrahydroxy-3-[(14-hydroxytetradecanoyl)oxy]bufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-5,11,14,19-Tetrahydroxy-3-[(14-hydroxytetradecanoyl)oxy]bufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,11α)-5,11,14,19-Tétrahydroxy-3-[(14-hydroxytetradecanoyl)oxy]bufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 5,11,14,19-tetrahydroxy-3-[(14-hydroxy-1-oxotetradecyl)oxy]-, (3β,5β,11α)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503366/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 792.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±6.0 kJ/mol
Flash Point: 238.1±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 178.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 652.73
ACD/KOC (pH 5.5): 3600.72
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 652.73
ACD/KOC (pH 7.4): 3600.71
Polar Surface Area: 154 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 536.7±5.0 cm3

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