ChemSpider 2D Image | (2R,4S,8beta,9alpha,13alpha,14beta,16beta,17alpha,20S,23E)-2-(beta-L-Glucopyranosyloxy)-16,20-dihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acet ate | C38H56O14

(2R,4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acet ate

  • Molecular FormulaC38H56O14
  • Average mass736.843 Da
  • Monoisotopic mass736.367004 Da
  • ChemSpider ID82965196

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2R,4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl acet ate [ACD/IUPAC Name]
(2R,4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-Glucopyranosyloxy)-16,20-dihydroxy-9-(hydroxymethyl)-10,14-dimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-5,23-dien-25-yl-acet at [German] [ACD/IUPAC Name]
Acétate de (2R,4S,8β,9α,13α,14β,16β,17α,20S,23E)-2-(β-L-glucopyranosyloxy)-16,20-dihydroxy-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-[(1S,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(β-L-glucopyranosyloxy)-16-hydroxy-9-(hydroxymethyl)-4,4,14-trimethyl-, (2α,8α,13α,14β,1 
6β,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: 885.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.2±6.0 kJ/mol
Flash Point: 267.1±27.8 °C
Index of Refraction: 1.604
Molar Refractivity: 183.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.29
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.29
Polar Surface Area: 238 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 68.1±5.0 dyne/cm
Molar Volume: 534.2±5.0 cm3

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