ChemSpider 2D Image | Methyl (11beta,12alpha,13beta,15beta)-15-(benzoyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | C28H30O11

Methyl (11β,12α,13β,15β)-15-(benzoyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate

  • Molecular FormulaC28H30O11
  • Average mass542.531 Da
  • Monoisotopic mass542.178833 Da
  • ChemSpider ID2341833

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,13β,15β)-15-(Benzoyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,12α,13β,15β)-15-(benzoyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate [ACD/IUPAC Name]
Methyl-(11β,12α,13β,15β)-15-(benzoyloxy)-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oat [German] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,13β,15β)- [ACD/Index Name]
Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
41451-76-7 [RN]
bruceantarin

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

NSC 175399 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 765.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 255.4±26.4 °C
Index of Refraction: 1.649
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.46
ACD/KOC (pH 5.5): 291.31
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.76
ACD/KOC (pH 7.4): 280.83
Polar Surface Area: 166 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 356.4±5.0 cm3

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