ChemSpider 2D Image | (9beta,16alpha,23E)-1,16,20,22,25-Pentahydroxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),6,23-pentaen-2-yl beta-D-glucopyranoside | C35H50O12

(9β,16α,23E)-1,16,20,22,25-Pentahydroxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),6,23-pentaen-2-yl β-D-glucopyranoside

  • Molecular FormulaC35H50O12
  • Average mass662.764 Da
  • Monoisotopic mass662.330200 Da
  • ChemSpider ID8659921

  • 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

(9β,16α,23E)-1,16,20,22,25-Pentahydroxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),6,23-pentaen-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(9β,16α,23E)-1,16,20,22,25-Pentahydroxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),6,23-pentaen-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estra-1(10),2,4,6-tetraen-11-one, 2-(β-D-glucopyranosyloxy)-3,16-dihydroxy-4,9,14-trimethyl-17-[(1R,3E)-1,2,5-trihydroxy-1,5-dimethyl-3-hexen-1-yl]-, (9β,16α,17β)- [ACD/Index Name]
β-D-Glucopyranoside de (9β,16α,23E)-1,16,20,22,25-pentahydroxy-9,14-diméthyl-11-oxo-4,9-cyclo-9,10-sécocholesta-1,3,5(10),6,23-pentaén-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: 910.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.6±3.0 kJ/mol
Flash Point: 284.2±27.8 °C
Index of Refraction: 1.638
Molar Refractivity: 170.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.40
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.02
Polar Surface Area: 218 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 474.1±3.0 cm3

Click to predict properties on the Chemicalize site


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