ChemSpider 2D Image | cercosporin | C29H26O10

cercosporin

  • Molecular FormulaC29H26O10
  • Average mass534.511 Da
  • Monoisotopic mass534.152588 Da
  • ChemSpider ID10188562

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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35082-49-6 [RN]
5,12-Dihydroxy-8,9-bis[(2R)-2-hydroxypropyl]-7,10-dimethoxyperylo[1,12-def][1,3]dioxepin-6,11-dion [German] [ACD/IUPAC Name]
5,12-Dihydroxy-8,9-bis[(2R)-2-hydroxypropyl]-7,10-dimethoxyperylo[1,12-def][1,3]dioxepine-6,11-dione [ACD/IUPAC Name]
5,12-Dihydroxy-8,9-bis[(2R)-2-hydroxypropyl]-7,10-diméthoxypérylo[1,12-def][1,3]dioxépine-6,11-dione [French] [ACD/IUPAC Name]
cercosporin
iso-Cercosporin
Peryleno[1,12-def]-1,3-dioxepin-6,11-dione, 5,12-dihydroxy-8,9-bis[(2R)-2-hydroxypropyl]-7,10-dimethoxy- [ACD/Index Name]
(+)-cercosporin
[35082-49-6] [RN]
Cercosporin from Cercospora hayii
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  • Miscellaneous

    • Chemical Class:

      An organic heterohexacyclic compound that is perylo[1,12-def][1,3]dioxepine-6,11-dione substituted by hydroxy groups at positions 5 and 12, by methoxy groups at positions 7 and 10, and by 2-hydroxypro pyl groups at positions 8 and 9 (the R,R-stereoisomer). It is a phytotoxin which was first isolated from the pathogenic soybean fungus, Cercospora kikuchii and later found in multiple members of the g enus Cercospora. ChEBI CHEBI:3556

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

Density: 1.6±0.1 g/cm3
Boiling Point: 905.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.9±3.0 kJ/mol
Flash Point: 305.2±27.8 °C
Index of Refraction: 1.754
Molar Refractivity: 137.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2512.15
ACD/KOC (pH 5.5): 9392.56
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 873.95
ACD/KOC (pH 7.4): 3267.56
Polar Surface Area: 152 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 88.2±5.0 dyne/cm
Molar Volume: 335.9±5.0 cm3

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