ChemSpider 2D Image | Methyl (4aR)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(1R,11S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0~1,10~.0~3,8~]hexadeca-3,5,7-trien-6-yl]-1,2,3,4-tetrahydro-4aH-xanthene-4a -carboxylate | C31H28O14

Methyl (4aR)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(1R,11S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl]-1,2,3,4-tetrahydro-4aH-xanthene-4a -carboxylate

  • Molecular FormulaC31H28O14
  • Average mass624.546 Da
  • Monoisotopic mass624.147888 Da
  • ChemSpider ID4884683

  • defined stereocentres - 3 of 8 defined stereocentres

More details:

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

(4aR)-4,8,9-Trihydroxy-3-méthyl-1-oxo-7-[(1R,11S)-7,10,14-trihydroxy-13-méthyl-9,15-dioxo-2,16-dioxatétracyclo[9.3.2.01,10.03,8]hexadéca-3,5,7-trién-6-yl]-1,2,3,4-tétrahydro-4aH-xanthène-4a-carbox 
ylate de méthyle [French] [ACD/IUPAC Name]
4aH-Xanthene-4a-carboxylic acid, 7-[(1S,4aR)-1,2,3,4,9,9a-hexahydro-4,8,9a-trihydroxy-3-methyl-9,11-dioxo-1,4a-(epoxymethano)-4aH-xanthen-7-yl]-1,2,3,4-tetrahydro-4,8,9-trihydroxy-3-methyl-1-oxo-, met hyl ester, (4aR)- [ACD/Index Name]
Methyl (4aR)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(1R,11S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl]-1,2,3,4-tetrahydro-4aH-xanthene-4a -carboxylate [ACD/IUPAC Name]
Methyl-(4aR)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(1R,11S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl]-1,2,3,4-tetrahydro-4aH-xanthen-4a- carboxylat [German] [ACD/IUPAC Name]
Ergochrysin

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

Density: 1.8±0.1 g/cm3
Boiling Point: 932.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.1±3.0 kJ/mol
Flash Point: 306.8±27.8 °C
Index of Refraction: 1.757
Molar Refractivity: 145.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 34.45
ACD/LogD (pH 7.4): -1.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 227 Å2
Polarizability: 57.6±0.5 10-24cm3
Surface Tension: 108.9±5.0 dyne/cm
Molar Volume: 354.0±5.0 cm3

Click to predict properties on the Chemicalize site


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