ChemSpider 2D Image | Angustifodilactone A | C30H42O8

Angustifodilactone A

  • Molecular FormulaC30H42O8
  • Average mass530.650 Da
  • Monoisotopic mass530.287964 Da
  • ChemSpider ID26385852
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahyd ro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-on [German] [ACD/IUPAC Name]
(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-(hydroxymethyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl}-3a,6,6,13a-tetramethyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahyd ro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphtho[2,1-c]oxepin-8-one [ACD/IUPAC Name]
(1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)-5,13-Dihydroxy-1-{(1R)-1-hydroxy-1-[(2R)-5-(hydroxyméthyl)-6-oxo-3,6-dihydro-2H-pyran-2-yl]éthyl}-3a,6,6,13a-tétraméthyl-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodécahyd ro-8H-cyclopenta[5,6]cyclopropa[1,8a]naphto[2,1-c]oxépin-8-one [French] [ACD/IUPAC Name]
8H,11H-Cyclopenta[5,6]cyclopropa[1,8a]naphth[2,1-c]oxepin-8-one, 1-[(1R)-1-[(2R)-3,6-dihydro-5-(hydroxymethyl)-6-oxo-2H-pyran-2-yl]-1-hydroxyethyl]-1,2,3,3a,3b,4,5,5a,6,12,13,13a-dodecahydro-5,13-dihy droxy-3a,6,6,13a-tetramethyl-, (1S,3aS,3bS,5S,5aS,10aS,11aR,13S,13aR)- [ACD/Index Name]
Angustifodilactone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 760.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.4±6.0 kJ/mol
Flash Point: 248.6±26.4 °C
Index of Refraction: 1.619
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.46
ACD/KOC (pH 5.5): 211.72
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 211.72
Polar Surface Area: 134 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 393.8±5.0 cm3

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