ChemSpider 2D Image | (11beta,12alpha,15beta)-3,11,12-Trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid | C25H32O11

(11β,12α,15β)-3,11,12-Trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid

  • Molecular FormulaC25H32O11
  • Average mass508.515 Da
  • Monoisotopic mass508.194458 Da
  • ChemSpider ID23310913

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,15β)-3,11,12-Trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid [ACD/IUPAC Name]
(11β,12α,15β)-3,11,12-Trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-säure [German] [ACD/IUPAC Name]
Acide (11β,12α,15β)-3,11,12-trihydroxy-15-[(3-méthylbutanoyl)oxy]-2,16-dioxo-13,20-époxypicras-3-én-21-oïque [French] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, (11β,12α,15β)- [ACD/Index Name]
948038-38-8 [RN]
bruceine J
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL399970/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 768.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 260.2±26.4 °C
Index of Refraction: 1.619
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -2.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 72.4±5.0 dyne/cm
Molar Volume: 338.3±5.0 cm3

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