ChemSpider 2D Image | aspergillide A | C14H22O4

aspergillide A

  • Molecular FormulaC14H22O4
  • Average mass254.322 Da
  • Monoisotopic mass254.151810 Da
  • ChemSpider ID27025973
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(1R,5S,9E,11R,14S)-14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-on [German] [ACD/IUPAC Name]
(1R,5S,9E,11R,14S)-14-Hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one [ACD/IUPAC Name]
(1R,5S,9E,11R,14S)-14-Hydroxy-5-méthyl-4,15-dioxabicyclo[9.3.1]pentadéc-9-én-3-one [French] [ACD/IUPAC Name]
4,15-Dioxabicyclo[9.3.1]pentadec-9-en-3-one, 14-hydroxy-5-methyl-, (1R,5S,9E,11R,14S)- [ACD/Index Name]
aspergillide A
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65450
  • Miscellaneous
    • Chemical Class:

      A macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1<stereo>R</stereo>,5<stereo>S</stereo>,9<stereo>E</ stereo>,11<stereo>R</stereo>,14<stereo>S</stereo> stereoisomer). It is isolated from the marine-derived fungus <ital>Aspergillus ostianus</ital> and exhibits cytotoxic activity against mouse lymphocyt ic leukemia cells (L1210). ChEBI CHEBI:65450

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 444.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±6.0 kJ/mol
Flash Point: 166.1±22.2 °C
Index of Refraction: 1.482
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.55
ACD/KOC (pH 5.5): 212.83
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.55
ACD/KOC (pH 7.4): 212.83
Polar Surface Area: 56 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 236.0±3.0 cm3

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