ChemSpider 2D Image | (6aS,6bS,8S,12bS)-3,9,12b-Trihydroxy-8-methoxy-6,6a,6b,7,8,12b-hexahydrobenzo[j]fluoranthen-4(5H)-one | C21H20O5

(6aS,6bS,8S,12bS)-3,9,12b-Trihydroxy-8-methoxy-6,6a,6b,7,8,12b-hexahydrobenzo[j]fluoranthen-4(5H)-one

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID23278438

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6aS,6bS,8S,12bS)-3,9,12b-Trihydroxy-8-methoxy-6,6a,6b,7,8,12b-hexahydrobenzo[j]fluoranthen-4(5H)-on [German] [ACD/IUPAC Name]
(6aS,6bS,8S,12bS)-3,9,12b-Trihydroxy-8-methoxy-6,6a,6b,7,8,12b-hexahydrobenzo[j]fluoranthen-4(5H)-one [ACD/IUPAC Name]
(6aS,6bS,8S,12bS)-3,9,12b-Trihydroxy-8-méthoxy-6,6a,6b,7,8,12b-hexahydrobenzo[j]fluoranthén-4(5H)-one [French] [ACD/IUPAC Name]
Benzo[j]fluoranthen-4(5H)-one, 6,6a,6b,7,8,12b-hexahydro-3,9,12b-trihydroxy-8-methoxy-, (6aS,6bS,8S,12bS)- [ACD/Index Name]
daldinone D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374633/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 198.3±23.6 °C
Index of Refraction: 1.721
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.91
ACD/KOC (pH 5.5): 749.85
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.56
ACD/KOC (pH 7.4): 735.92
Polar Surface Area: 87 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 236.1±5.0 cm3

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