ChemSpider 2D Image | Orbiculin D | C27H32O9

Orbiculin D

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID10194021
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7,12-diyl-di(3-furoat) [German] [ACD/IUPAC Name]
(1S,2R,5S,6S,7S,9R,12R)-5-Acetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane-7,12-diyl di(3-furoate) [ACD/IUPAC Name]
3-Furancarboxylic acid, (3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)octahydro-2,2,5a,9-tetramethyl-2H-3,9a-methano-1-benzoxepin-5,10-diyl ester [ACD/Index Name]
Di(3-furoate) de (1S,2R,5S,6S,7S,9R,12R)-5-acétoxy-2,6,10,10-tétraméthyl-11-oxatricyclo[7.2.1.01,6]dodécane-7,12-diyle [French] [ACD/IUPAC Name]
Orbiculin D
(3R,5S,5aS,6S,9R,9aS,10R)-6-(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate
1β-acetoxy-6α,9α-di(3-furoyloxy)-dihydro-β-agarofuran
  • Miscellaneous
    • Chemical Class:

      A dihydroagarofuran sesquiterpenoid that consists of dihydro-<stereo>beta</stereo>-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1<stereo>beta</s tereo>,6<stereo>alpha</stereo>,9<stereo>alpha</stereo> stereoisomer). Isolated from <ital>Celastrus orbiculatus</ital>, it exhibits inhibition of both NF-<greek>kappa</greek>B activation and nitric ox ide production. ChEBI CHEBI:66825
      A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1beta,6alpha,9alpha stereoisomer) . Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66825

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14207.93
ACD/KOC (pH 5.5): 32656.48
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14207.93
ACD/KOC (pH 7.4): 32656.48
Polar Surface Area: 114 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 386.5±5.0 cm3

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