ChemSpider 2D Image | jbir-85 | C22H20O10

jbir-85

  • Molecular FormulaC22H20O10
  • Average mass444.388 Da
  • Monoisotopic mass444.105652 Da
  • ChemSpider ID28490510

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,12S,15R,17R,19S)-17-Acetyl-4,7,11-trihydroxy-5,12-dimethoxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3,5,7,10-tetraen-2,9,13-trion [German] [ACD/IUPAC Name]
(1S,12S,15R,17R,19S)-17-Acetyl-4,7,11-trihydroxy-5,12-dimethoxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadeca-3,5,7,10-tetraene-2,9,13-trione [ACD/IUPAC Name]
(1S,12S,15R,17R,19S)-17-Acétyl-4,7,11-trihydroxy-5,12-diméthoxy-14-oxapentacyclo[10.5.2.01,10.03,8.015,19]nonadéca-3,5,7,10-tétraène-2,9,13-trione [French] [ACD/IUPAC Name]
1H-1,10a-Ethanoanthra[2,3-c]furan-3,5,10(11H)-trione, 12-acetyl-3a,11a-dihydro-4,6,9-trihydroxy-3a,8-dimethoxy-, (1R,3aS,10aS,11aS,12R)- [ACD/Index Name]
jbir-85

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

Density: 1.7±0.1 g/cm3
Boiling Point: 822.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 292.0±27.8 °C
Index of Refraction: 1.689
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 47.19
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 268.1±5.0 cm3

Click to predict properties on the Chemicalize site


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