ChemSpider 2D Image | (1R,2S,4R,9beta,16alpha,23E)-2-(beta-D-Glucopyranosyloxy)-1,16,20-trihydroxy-9,10,14-trimethyl-22-oxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate | C38H60O12

(1R,2S,4R,9β,16α,23E)-2-(β-D-Glucopyranosyloxy)-1,16,20-trihydroxy-9,10,14-trimethyl-22-oxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate

  • Molecular FormulaC38H60O12
  • Average mass708.876 Da
  • Monoisotopic mass708.408447 Da
  • ChemSpider ID30837398

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1R,2S,4R,9β,16α,23E)-2-(β-D-Glucopyranosyloxy)-1,16,20-trihydroxy-9,10,14-trimethyl-22-oxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acetate [ACD/IUPAC Name]
(1R,2S,4R,9β,16α,23E)-2-(β-D-Glucopyranosyloxy)-1,16,20-trihydroxy-9,10,14-trimethyl-22-oxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acetat [German] [ACD/IUPAC Name]
4-Hepten-3-one, 6-(acetyloxy)-2-[(2β,3β,9β,16α,17β)-2-(β-D-glucopyranosyloxy)-3,16-dihydroxy-4,4,9,14-tetramethylestr-5-en-17-yl]-2-hydroxy-6-methyl-, (2R,4E)- [ACD/Index Name]
Acétate de (1R,2S,4R,9β,16α,23E)-2-(β-D-glucopyranosyloxy)-1,16,20-trihydroxy-9,10,14-triméthyl-22-oxo-4,9-cyclo-9,10-sécocholesta-5,23-dién-25-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.9±6.0 kJ/mol
Flash Point: 247.6±27.8 °C
Index of Refraction: 1.593
Molar Refractivity: 183.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.32
ACD/KOC (pH 5.5): 473.18
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.32
ACD/KOC (pH 7.4): 473.17
Polar Surface Area: 203 Å2
Polarizability: 72.7±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 541.4±5.0 cm3

Click to predict properties on the Chemicalize site


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