ChemSpider 2D Image | (1R,9R,10R,11R,12R,13R,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.0~1,10~.0~3,8~]pentadeca-3,5,7-trien-2-one | C21H24O9

(1R,9R,10R,11R,12R,13R,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one

  • Molecular FormulaC21H24O9
  • Average mass420.410 Da
  • Monoisotopic mass420.142029 Da
  • ChemSpider ID29420619

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,9R,10R,11R,12R,13R,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-on [German] [ACD/IUPAC Name]
(1R,9R,10R,11R,12R,13R,14R)-11,12,14-Trihydroxy-7,9-dimethoxy-13-methyl-12-{[(2R,3S)-3-methyl-2-oxiranyl]carbonyl}-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3,5,7-trien-2-one [ACD/IUPAC Name]
(1R,9R,10R,11R,12R,13R,14R)-11,12,14-Trihydroxy-7,9-diméthoxy-13-méthyl-12-{[(2R,3S)-3-méthyl-2-oxiranyl]carbonyl}-15-oxatétracyclo[8.4.1.01,10.03,8]pentadéca-3,5,7-trién-2-one [French] [ACD/IUPAC Name]
4a,9a-Epoxyanthracen-9(10H)-one, 1,2,3,4-tetrahydro-1,3,4-trihydroxy-5,10-dimethoxy-2-methyl-3-[[(2R,3S)-3-methyloxiranyl]carbonyl]-, (1R,2R,3R,4R,4aR,9aR,10R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 656.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 232.9±25.0 °C
Index of Refraction: 1.647
Molar Refractivity: 99.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.18
ACD/KOC (pH 5.5): 873.12
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.17
ACD/KOC (pH 7.4): 873.04
Polar Surface Area: 138 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 274.4±5.0 cm3

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