ChemSpider 2D Image | (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-Trihydroxy-11-methyl-6-(~2~H_2_)methylene-16-oxo-15-oxapentacyclo[9.3.2.1~5,8~.0~1,10~.0~2,8~]heptadecane-9-carboxylic acid | C19H22D2O7

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-Trihydroxy-11-methyl-6-(2H2)methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

  • Molecular FormulaC19H22D2O7
  • Average mass366.402 Da
  • Monoisotopic mass366.164764 Da
  • ChemSpider ID107445309

  • defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-Trihydroxy-11-methyl-6-(2H2)methylen-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecan-9-carbonsäure [German] [ACD/IUPAC Name]
(1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-Trihydroxy-11-methyl-6-(2H2)methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid [ACD/IUPAC Name]
4a,1-(Epoxymethano)-7,9a-methanobenz[a]azulene-10-carboxylic acid, dodecahydro-2,3,7-trihydroxy-1-methyl-8-(methylene-d2)-13-oxo-, (1S,2R,3S,4aR,4bR,7S,9aS,10S,10aR)- [ACD/Index Name]
Acide (1R,2R,5S,8S,9S,10R,11S,12R,13S)-5,12,13-trihydroxy-11-méthyl-6-(2H2)méthylène-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadécane-9-carboxylique [French] [ACD/IUPAC Name]
120396-34-1 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 232.3±25.0 °C
Index of Refraction: 1.660
Molar Refractivity: 87.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -1.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 77.9±5.0 dyne/cm
Molar Volume: 236.6±5.0 cm3

Click to predict properties on the Chemicalize site


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