ChemSpider 2D Image | (9beta,14xi,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate | C32H44O8

(9β,14ξ,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate

  • Molecular FormulaC32H44O8
  • Average mass556.687 Da
  • Monoisotopic mass556.303589 Da
  • ChemSpider ID4475953
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 8 defined stereocentres


More details:






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

(9β,14ξ,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate [ACD/IUPAC Name]
(9β,14ξ,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (9β,14ξ,23E)-2,16,20-trihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-2,5,23-trién-25-yle [French] [ACD/IUPAC Name]
Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-4,4,9,14-tetramethyl-, (9β,10ξ,14ξ,17β)- [ACD/Index Name]
Elaterin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.0±6.0 kJ/mol
Flash Point: 224.4±26.4 °C
Index of Refraction: 1.579
Molar Refractivity: 148.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.00
ACD/KOC (pH 5.5): 1805.85
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 231.49
ACD/KOC (pH 7.4): 1678.88
Polar Surface Area: 138 Å2
Polarizability: 58.7±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 445.9±5.0 cm3

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