ChemSpider 2D Image | (8xi,9beta,16alpha,17xi)-1,16-Dihydroxy-9,14-dimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl beta-D-glucopyranoside | C29H40O10

(8ξ,9β,16α,17ξ)-1,16-Dihydroxy-9,14-dimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl β-D-glucopyranoside

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID8183256

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(8ξ,9β,16α,17ξ)-1,16-Dihydroxy-9,14-dimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(8ξ,9β,16α,17ξ)-1,16-Dihydroxy-9,14-dimethyl-11,20-dioxo-4,9-cyclo-9,10-secopregna-1,3,5(10)-trien-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-11-one, 17-acetyl-2-(β-D-glucopyranosyloxy)-3,16-dihydroxy-4,9,14-trimethyl-, (8ξ,9β,16α)- [ACD/Index Name]
β-D-Glucopyranoside de (8ξ,9β,16α,17ξ)-1,16-dihydroxy-9,14-diméthyl-11,20-dioxo-4,9-cyclo-9,10-sécoprégna-1,3,5(10)-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: 764.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 249.1±26.4 °C
Index of Refraction: 1.623
Molar Refractivity: 138.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.63
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.35
Polar Surface Area: 174 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 393.2±3.0 cm3

Click to predict properties on the Chemicalize site


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