ChemSpider 2D Image | (8xi,9beta,16alpha,17xi,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl beta-D-glucopyranoside | C36H52O12

(8ξ,9β,16α,17ξ,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside

  • Molecular FormulaC36H52O12
  • Average mass676.791 Da
  • Monoisotopic mass676.345886 Da
  • ChemSpider ID26396712

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 13 defined stereocentres

More details:

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

(8ξ,9β,16α,17ξ,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(8ξ,9β,16α,17ξ,23E)-16,20,25-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estra-1,5-diene-3,11-dione, 17-[(1R,3E)-1,5-dihydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2-(β-D-glucopyranosyloxy)-16-hydroxy-4,4,9,14-tetramethyl-, (8ξ,9β,10ξ,16α)- [ACD/Index Name]
β-D-Glucopyranoside de (8ξ,9β,16α,17ξ,23E)-16,20,25-trihydroxy-9,10,14-triméthyl-1,11,22-trioxo-4,9-cyclo-9,10-sécocholesta-2,5,23-trién-2-yle [French] [ACD/IUPAC 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: 868.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.4±6.0 kJ/mol
Flash Point: 267.6±27.8 °C
Index of Refraction: 1.617
Molar Refractivity: 172.2±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.60
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 91.60
Polar Surface Area: 211 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 492.1±5.0 cm3

Click to predict properties on the Chemicalize site


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