ChemSpider 2D Image | (11beta,12alpha,15beta)-3,11,12-Trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid | C25H30O11

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

  • Molecular FormulaC25H30O11
  • Average mass506.499 Da
  • Monoisotopic mass506.178802 Da
  • ChemSpider ID8566916

  • 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-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid [ACD/IUPAC Name]
(11β,12α,15β)-3,11,12-Trihydroxy-15-[(3-methyl-2-butenoyl)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-méthyl-2-butenoyl)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-oxo-2-buten-1-yl)oxy]-2,16-dioxo-, (11β,12α,15β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL3342216/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 782.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 266.1±26.4 °C
Index of Refraction: 1.635
Molar Refractivity: 118.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.62
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 330.8±5.0 cm3

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