ChemSpider 2D Image | (1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2R)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.1~6,9~.0~1,15~.0~10,12~]nonadeca-6,8-diene-2,5-diyl diacetate | C24H28O10

(1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2R)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-2,5-diyl diacetate

  • Molecular FormulaC24H28O10
  • Average mass476.473 Da
  • Monoisotopic mass476.168243 Da
  • ChemSpider ID23145846

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2R)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2,5-diyl-diacetat [German] [ACD/IUPAC Name]
(1R,2S,4S,5R,10R,12S,14R,15R)-7,12-Dimethyl-4-[(2R)-2-methyl-2-oxiranyl]-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-diene-2,5-diyl diacetate [ACD/IUPAC Name]
11,16,18,19-Tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-17-one, 2,5-bis(acetyloxy)-7,12-dimethyl-4-[(2R)-2-methyloxiranyl]-, (1R,2S,4S,5R,10R,12S,14R,15R)- [ACD/Index Name]
Diacétate de (1R,2S,4S,5R,10R,12S,14R,15R)-7,12-diméthyl-4-[(2R)-2-méthyl-2-oxiranyl]-17-oxo-11,16,18,19-tétraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadéca-6,8-diène-2,5-diyle [French] [ACD/IUPAC Name]
7,12-dimethyl-2-methylcarbonyloxy-4-(2-methyl-2-oxiranyl)-17-oxo-(2S,5R,12R)-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-5-yl acetate( Bipinnatin - C)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL301363/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.85
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.85
Polar Surface Area: 130 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 335.7±5.0 cm3

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