ChemSpider 2D Image | Alisiaquinol | C21H22O5

Alisiaquinol

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID23330158

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,12bS,12cS)-5a,8,11-Trihydroxy-3a,12b-dimethyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tetrapheno[5,4-bc]furan-6-on [German] [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a,8,11-Trihydroxy-3a,12b-dimethyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tetrapheno[5,4-bc]furan-6-one [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a,8,11-Trihydroxy-3a,12b-diméthyl-1,2,3,3a,4,5a,12b,12c-octahydro-6H-tétraphéno[5,4-bc]furan-6-one [French] [ACD/IUPAC Name]
6H-Benzo[6,7]phenanthro[10,1-bc]furan-6-one, 1,2,3,3a,4,5a,12b,12c-octahydro-5a,8,11-trihydroxy-3a,12b-dimethyl-, (3aS,5aR,12bS,12cS)- [ACD/Index Name]
Alisiaquinol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512905/
  • 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 naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. ChEBI CHEBI:65385
      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 naphthalene-1,4-diol. An antiplasmod ial drug isolated from New Caledonian deep water sponge. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65385
      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 naphthalene-1,4-diol. An antiplasmodia l drug isolated from New Caledonian deep water sponge. ChEBI CHEBI:65385

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

Density: 1.5±0.1 g/cm3
Boiling Point: 619.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.717
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 134.85
ACD/KOC (pH 5.5): 1164.51
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.01
ACD/KOC (pH 7.4): 1157.25
Polar Surface Area: 87 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 74.7±3.0 dyne/cm
Molar Volume: 244.5±3.0 cm3

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