ChemSpider 2D Image | (2S,4R,8xi,9beta,16alpha,17xi,23E)-2,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate | C32H46O9

(2S,4R,8ξ,9β,16α,17ξ,23E)-2,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate

  • Molecular FormulaC32H46O9
  • Average mass574.702 Da
  • Monoisotopic mass574.314209 Da
  • ChemSpider ID58837515

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2S,4R,8ξ,9β,16α,17ξ,23E)-2,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(2S,4R,8ξ,9β,16α,17ξ,23E)-2,16,20-Trihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,4R,8ξ,9β,16α,17ξ,23E)-2,16,20-trihydroxy-9-(hydroxyméthyl)-10,14-diméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-25-yle [French] [ACD/IUPAC Name]
Estr-5-ene-3,11-dione, 17-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,16-dihydroxy-9-(hydroxymethyl)-4,4,14-trimethyl-, (2β,8ξ,9β,10α,16α)- [ACD/Index Name]
Cucurbitacin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 229.4±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 149.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.35
ACD/KOC (pH 5.5): 352.06
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.35
ACD/KOC (pH 7.4): 352.05
Polar Surface Area: 158 Å2
Polarizability: 59.4±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 450.5±5.0 cm3

Click to predict properties on the Chemicalize site


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