ChemSpider 2D Image | (1S,2R,5R,9S,10S,11R,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-carboxylic acid | C21H24O7

(1S,2R,5R,9S,10S,11R,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-carboxylic acid

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID25996201

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(1S,2R,5R,9S,10S,11R,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-carbonsäure [German] [ACD/IUPAC Name]
(1S,2R,5R,9S,10S,11R,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-carboxylic acid [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-, (1R,2S,4aS,4bR,7R,10S,10aS)- [ACD/Index Name]
Acide (1S,2R,5R,9S,10S,11R,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-carboxylique [French] [ACD/IUPAC Name]
GIBBERELLIN A3 3-ACETATE

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

Density: 1.4±0.1 g/cm3
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: 1.625
Molar Refractivity: 95.4±0.4 cm3
#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: 110 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 269.9±5.0 cm3

Click to predict properties on the Chemicalize site


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