ChemSpider 2D Image | (11beta,12alpha,15beta)-15-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid | C29H36O13

(11β,12α,15β)-15-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid

  • Molecular FormulaC29H36O13
  • Average mass592.588 Da
  • Monoisotopic mass592.215576 Da
  • ChemSpider ID23310912

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(11β,12α,15β)-15-{[(2E)-4-(acetyloxy)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid
(11β,12α,15β)-15-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oic acid [ACD/IUPAC Name]
(11β,12α,15β)-15-{[(2E)-4-Acetoxy-3,4-dimethyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-säure [German] [ACD/IUPAC Name]
Acide (11β,12α,15β)-15-{[(2E)-4-acétoxy-3,4-diméthyl-2-pentenoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-époxypicras-3-én-21-oïque [French] [ACD/IUPAC Name]
Picras-3-en-21-oic acid, 15-[[(2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, (11β,12α,15β)- [ACD/Index Name]
948038-36-6 [RN]
Bruceantinol A
bruceantinol B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 839.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.7±6.0 kJ/mol
Flash Point: 274.1±27.8 °C
Index of Refraction: 1.614
Molar Refractivity: 138.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.01
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 203 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 398.2±5.0 cm3

Click to predict properties on the Chemicalize site


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