ChemSpider 2D Image | bipinnatin a | C25H28O11

bipinnatin a

  • Molecular FormulaC25H28O11
  • Average mass504.483 Da
  • Monoisotopic mass504.163147 Da
  • ChemSpider ID23146169

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

11,16,18,19-Tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-4-acetic acid, 2,5-bis(acetyloxy)-7,12-dimethyl-α-methylene-17-oxo-, methyl ester, (1R,2S,4R,5R,10R,12S,14R,15R)- [ACD/Index Name]
2-[(1R,2S,4R,5R,10R,12S,14R,15R)-2,5-Diacétoxy-7,12-diméthyl-17-oxo-11,16,18,19-tétraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadéca-6,8-dién-4-yl]acrylate de méthyle [French] [ACD/IUPAC Name]
bipinnatin a
Methyl 2-[(1R,2S,4R,5R,10R,12S,14R,15R)-2,5-diacetoxy-7,12-dimethyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]acrylate [ACD/IUPAC Name]
Methyl-2-[(1R,2S,4R,5R,10R,12S,14R,15R)-2,5-diacetoxy-7,12-dimethyl-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]acrylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL299534/
methyl 2-[7,12-dimethyl-2,5-di(methylcarbonyloxy)-17-oxo-(2S,4R,5R,12R,14R)-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-4-yl]acrylate( Bipinnatin - A)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.3±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 118.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.74
ACD/KOC (pH 5.5): 315.36
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.74
ACD/KOC (pH 7.4): 315.36
Polar Surface Area: 143 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 362.1±5.0 cm3

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