ChemSpider 2D Image | (3beta,5beta,8xi,9xi,14alpha,15alpha,16beta)-3-Acetoxy-16-hydroxy-14,15-epoxybufa-20,22-dienolide | C26H34O6

(3β,5β,8ξ,9ξ,14α,15α,16β)-3-Acetoxy-16-hydroxy-14,15-epoxybufa-20,22-dienolide

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID23223633

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,5β,8ξ,9ξ,14α,15α,16β)-3-(acetyloxy)-16-hydroxy-14,15-epoxybufa-20,22-dienolide
(3β,5β,8ξ,9ξ,14α,15α,16β)-3-Acetoxy-16-hydroxy-14,15-epoxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,14α,15α,16β)-3-Acetoxy-16-hydroxy-14,15-epoxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,8ξ,9ξ,14α,15α,16β)-3-Acétoxy-16-hydroxy-14,15-époxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-16-hydroxy-, (3β,5β,8ξ,9ξ,14α,15α,16β)- [ACD/Index Name]
(2R,4S,5R,6S,7R,11S,14S,16R)-5-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-5-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl acetate
Acetic acid 16-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-20-oxa-cyclopropa[14,15]cyclopenta[a]phenanthren-3-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL358386/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.7±6.0 kJ/mol
Flash Point: 201.7±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 116.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.92
ACD/KOC (pH 5.5): 1108.81
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.92
ACD/KOC (pH 7.4): 1108.81
Polar Surface Area: 85 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 343.1±5.0 cm3

Click to predict properties on the Chemicalize site


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