ChemSpider 2D Image | Alisiaquinone A | C21H20O5

Alisiaquinone A

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID23330103

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
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(3aS,5aR,12bS,12cS)-5a-Hydroxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trion [German] [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a-Hydroxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trione [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a-Hydroxy-3a,12b-diméthyl-2,3,3a,4,12b,12c-hexahydro-1H-tétraphéno[5,4-bc]furane-6,8,11(5aH)-trione [French] [ACD/IUPAC Name]
1H-Benzo[6,7]phenanthro[10,1-bc]furan-6,8,11(5aH)-trione, 2,3,3a,4,12b,12c-hexahydro-5a-hydroxy-3a,12b-dimethyl-, (3aS,5aR,12bS,12cS)- [ACD/Index Name]
Alisiaquinone A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL511133/
  • Miscellaneous

    • Chemical Class:

      An organic heteropentacyclic compound comprising (2a<stereo>S</stereo>,5a<stereo>R</stereo>,8a<stereo>R</stereo>,8b<stereo>S</stereo>)-8a-hydroxy-2a,5a-dimethyldecahydro-8<element>H</element>-naphtho[ 1,8-<ital>bc</ital>]furan-8-one <ital>ortho</ital>-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. ChEBI CHEBI:65382
      An organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[; 1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodia l drug isolated from New Caledonian deep water sponge. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65382
      An organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of 1,4-naphthoquinone. An antiplasmodial drug isolated from New Caledonian deep water sponge. ChEBI CHEBI:65382

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 210.9±23.6 °C
Index of Refraction: 1.662
Molar Refractivity: 91.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.18
ACD/KOC (pH 5.5): 802.68
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.14
ACD/KOC (pH 7.4): 802.32
Polar Surface Area: 81 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 246.6±3.0 cm3

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