ChemSpider 2D Image | (4S,8beta,9alpha,13alpha,14beta,16beta,17alpha,20S,23E)-2-(beta-L-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate | C38H54O13

(4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate

  • Molecular FormulaC38H54O13
  • Average mass718.828 Da
  • Monoisotopic mass718.356445 Da
  • ChemSpider ID113600546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate [ACD/IUPAC Name]
(4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-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 (4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-glucopyranosyloxy)-16,20-dihydroxy-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-[(1S,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(β-L-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (8α,13α,14β,16β,17α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 878.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.0±6.0 kJ/mol
Flash Point: 266.1±27.8 °C
Index of Refraction: 1.603
Molar Refractivity: 181.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.35
ACD/KOC (pH 5.5): 361.96
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.35
ACD/KOC (pH 7.4): 361.96
Polar Surface Area: 217 Å2
Polarizability: 72.1±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 529.6±5.0 cm3

Click to predict properties on the Chemicalize site


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