ChemSpider 2D Image | (3beta,5beta,11alpha)-5,11,14,19-Tetrahydroxy-3-[(12-hydroxydodecanoyl)oxy]bufa-20,22-dienolide | C36H56O9

(3β,5β,11α)-5,11,14,19-Tetrahydroxy-3-[(12-hydroxydodecanoyl)oxy]bufa-20,22-dienolide

  • Molecular FormulaC36H56O9
  • Average mass632.824 Da
  • Monoisotopic mass632.392456 Da
  • ChemSpider ID8779443

  • 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-[(12-hydroxydodecanoyl)oxy]bufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,11α)-5,11,14,19-Tetrahydroxy-3-[(12-hydroxydodecanoyl)oxy]bufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,11α)-5,11,14,19-Tétrahydroxy-3-[(12-hydroxydodecanoyl)oxy]bufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 5,11,14,19-tetrahydroxy-3-[(12-hydroxy-1-oxododecyl)oxy]-, (3β,5β,11α)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449973/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 778.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.1±6.0 kJ/mol
Flash Point: 237.4±26.4 °C
Index of Refraction: 1.586
Molar Refractivity: 169.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.05
ACD/KOC (pH 5.5): 1245.04
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.05
ACD/KOC (pH 7.4): 1245.04
Polar Surface Area: 154 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 504.6±5.0 cm3

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