ChemSpider 2D Image | preaustinoid A1 | C26H36O7

preaustinoid A1

  • Molecular FormulaC26H36O7
  • Average mass460.560 Da
  • Monoisotopic mass460.246094 Da
  • ChemSpider ID28478603

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,5R,11S,12S,14R,16S)-16-Hydroxy-2,6,6,11,14,16-hexaméthyl-18-méthylène-8,15,17-trioxo-7-oxatétracyclo[12.3.1.02,12.05,11]octadécane-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
8,12-Methanocycloocta[3,4]benz[1,2-c]oxepin-8(5H)-carboxylic acid, tetradecahydro-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylene-3,9,11-trioxo-, methyl ester, (5aR,7aS,8R,10S,12R,13aS,13bS)- [ACD/Index Name]
Methyl (1R,2S,5R,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadecane-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,2S,5R,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylen-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadecan-1-carboxylat [German] [ACD/IUPAC Name]
preaustinoid A1
rel-methyl (5aR,7aS,8R,10S,12R,13aS,13bS)-10-hydroxy-5,5,7a,10,12,13b-hexamethyl-14-methylidene-3,9,11-trioxotetradecahydro-8,12-methanocycloocta[3,4]benzo[1,2-c]oxepine-8(5H)-carboxylate
  • Miscellaneous

    • Chemical Class:

      A meroterpenoid found in <ital>Penicillium rubrum</ital> and <ital>Penicillium</ital> species. It has been found to exhibit inhibitory activity against the production of interleukin 1-<stereo>beta</s tereo> from induced inflammasomes. ChEBI CHEBI:69026
      A meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69026

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.6±6.0 kJ/mol
Flash Point: 191.4±23.6 °C
Index of Refraction: 1.549
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 483.43
ACD/KOC (pH 5.5): 2904.36
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 482.83
ACD/KOC (pH 7.4): 2900.72
Polar Surface Area: 107 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 375.1±5.0 cm3

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