ChemSpider 2D Image | Methyl (11beta,12alpha,15beta)-2,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate | C26H32O11

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

  • Molecular FormulaC26H32O11
  • Average mass520.526 Da
  • Monoisotopic mass520.194458 Da
  • ChemSpider ID19993185

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(11β,12α,15β)-2,11,12-Trihydroxy-15-[(3-méthylbutanoyl)oxy]-3,16-dioxo-13,20-époxypicrasa-1,4-dién-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,15β)-2,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-3,16-dioxo-13,20-epoxypicrasa-1,4-dien-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,15β)-2,11,12-trihydroxy-15-[(3-methylbutanoyl)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-oxobutoxy)-3,16-dioxo-, methyl ester, (11β,12α,15β)- [ACD/Index Name]
73435-47-9 [RN]
CID 21125878
Dehydrobruceine A
Methyl (1R,2S,3R,6R,13S,14R,15R,16S,17S)-11,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 728.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.5±6.0 kJ/mol
Flash Point: 243.9±26.4 °C
Index of Refraction: 1.610
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.22
ACD/KOC (pH 5.5): 255.39
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.34
ACD/KOC (pH 7.4): 194.35
Polar Surface Area: 166 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 66.6±5.0 dyne/cm
Molar Volume: 355.6±5.0 cm3

Click to predict properties on the Chemicalize site


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