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Search term: NRFWYZBOYUUFJB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3beta,5beta,15beta,16beta)-3,16-Diacetoxy-14,15-dihydroxybufa-20,22-dienolide | C28H38O8

(3β,5β,15β,16β)-3,16-Diacetoxy-14,15-dihydroxybufa-20,22-dienolide

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID23309048
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β,5β,15β,16β)-3,16-bis(acetyloxy)-14,15-dihydroxybufa-20,22-dienolide
(3β,5β,15β,16β)-3,16-Diacetoxy-14,15-dihydroxybufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,15β,16β)-3,16-Diacetoxy-14,15-dihydroxybufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,15β,16β)-3,16-Diacétoxy-14,15-dihydroxybufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3,16-bis(acetyloxy)-14,15-dihydroxy-, (3β,5β,15β,16β)- [ACD/Index Name]
acetic acid (3S,5R,8R,9S,10S,13R,14S,15R,16R,17R)-16-acetoxy-14,15-dihydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 607.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 195.0±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.94
ACD/KOC (pH 5.5): 705.39
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.94
ACD/KOC (pH 7.4): 705.39
Polar Surface Area: 119 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 388.1±5.0 cm3

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