ChemSpider 2D Image | (9beta,14xi,16alpha,23E)-1,16,20,22-Tetrahydroxy-25-methoxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),23-tetraen-2-yl beta-D-glucopyranoside | C36H54O12

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

  • Molecular FormulaC36H54O12
  • Average mass678.807 Da
  • Monoisotopic mass678.361511 Da
  • ChemSpider ID4947665

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(9β,14ξ,16α,23E)-1,16,20,22-Tetrahydroxy-25-methoxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),23-tetraen-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(9β,14ξ,16α,23E)-1,16,20,22-Tetrahydroxy-25-methoxy-9,14-dimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-1,3,5(10),23-tetraen-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
Estra-1(10),2,4-trien-11-one, 17-[(1R,3E)-1,2-dihydroxy-5-methoxy-1,5-dimethyl-3-hexen-1-yl]-2-(β-D-glucopyranosyloxy)-3,16-dihydroxy-4,9,14-trimethyl-, (9β,14ξ,16α,17β)- [ACD/Index Name]
β-D-Glucopyranoside de (9β,14ξ,16α,23E)-1,16,20,22-tétrahydroxy-25-méthoxy-9,14-diméthyl-11-oxo-4,9-cyclo-9,10-sécocholesta-1,3,5(10),23-tétraén-2-yle [French] [ACD/IUPAC Name]
151703-09-2 [RN]
19-Norcholesta-1,3,5(10),23-tetraen-11-one, 2-(β-D-glucopyranosyloxy)-3,16,20,22-tetrahydroxy-25-methoxy-4,9,14-trimethyl-, (9β,16α)-
29-Nor-1,2,3,4,5,10-dehydro-25-methoxy-2-O-glucopyranosyl-3,16,20,22-tetrahydroxy-11-oxocucurbit-23-ene
Andirobicin A glucoside

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

Density: 1.3±0.1 g/cm3
Boiling Point: 871.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 267.9±27.8 °C
Index of Refraction: 1.610
Molar Refractivity: 175.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.23
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.36
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.97
Polar Surface Area: 207 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 506.2±3.0 cm3

Click to predict properties on the Chemicalize site


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