ChemSpider 2D Image | (1R,2R,5S,8S,9S,10R,11S,12S)-12-Acetoxy-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadec-13-ene-9-carboxylate | C21H23O7

(1R,2R,5S,8S,9S,10R,11S,12S)-12-Acetoxy-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate

  • Molecular FormulaC21H23O7
  • Average mass387.404 Da
  • Monoisotopic mass387.144928 Da
  • ChemSpider ID29216509

  • Charge - Charge

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,2R,5S,8S,9S,10R,11S,12S)-12-Acetoxy-5-hydroxy-11-methyl-6-methylen-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-9-carboxylat [German] [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,10R,11S,12S)-12-Acetoxy-5-hydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,10R,11S,12S)-12-Acétoxy-5-hydroxy-11-méthyl-6-méthylène-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadéc-13-ène-9-carboxylate [French] [ACD/IUPAC Name]
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, 2-(acetyloxy)-1,2,4b,5,6,7,8,9,10,10a-decahydro-7-hydroxy-1-methyl-8-methylene-13-oxo-, ion(1-), (1S,2S,4aR,4bR,7S,9aS,10S,10aR)- [ACD/Index Name]
3-O-acetylgibberellin A3

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

Density:
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 217.3±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.42
ACD/LogD (pH 7.4): -2.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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