ChemSpider 2D Image | Methyl (8xi,11beta,12alpha,15beta)-2,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate | C26H30O11

Methyl (8ξ,11β,12α,15β)-2,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate

  • Molecular FormulaC26H30O11
  • Average mass518.510 Da
  • Monoisotopic mass518.178833 Da
  • ChemSpider ID8318164

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(8ξ,11β,12α,15β)-2,11,12-Trihydroxy-15-[(3-méthyl-2-butenoyl)oxy]-3,16-dioxo-13,20-époxypicrasa-1,4-dién-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (8ξ,11β,12α,15β)-2,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate [ACD/IUPAC Name]
Methyl-(8ξ,11β,12α,15β)-2,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oat [German] [ACD/IUPAC Name]
Picrasa-1,4-dien-21-oic acid, 13,20-epoxy-2,11,12-trihydroxy-15-[(3-methyl-1-oxo-2-buten-1-yl)oxy]-3,16-dioxo-, methyl ester, (8ξ,11β,12α,15β)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 741.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.4±6.0 kJ/mol
Flash Point: 249.3±26.4 °C
Index of Refraction: 1.624
Molar Refractivity: 123.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.12
ACD/KOC (pH 5.5): 242.89
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 11.50
ACD/KOC (pH 7.4): 184.70
Polar Surface Area: 166 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 348.2±5.0 cm3

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