ChemSpider 2D Image | (1R,2R,4R,5R,7R,8R,10R,13R,17R)-11-Ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.1~5,8~.0~1,10~.0~2,8~.0~13,17~]nonadecane-4,7,16-triol | C22H33NO3

(1R,2R,4R,5R,7R,8R,10R,13R,17R)-11-Ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID57257147

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(1R,2R,4R,5R,7R,8R,10R,13R,17R)-11-Ethyl-13-methyl-6-methylen-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4,7,16-triol [German] [ACD/IUPAC Name]
(1R,2R,4R,5R,7R,8R,10R,13R,17R)-11-Ethyl-13-methyl-6-methylene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol [ACD/IUPAC Name]
(1R,2R,4R,5R,7R,8R,10R,13R,17R)-11-Éthyl-13-méthyl-6-méthylène-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadécane-4,7,16-triol [French] [ACD/IUPAC Name]
110064-71-6 [RN]
12-Epinapelline
Epinapelline, 12-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 537.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.7±6.0 kJ/mol
Flash Point: 284.2±28.8 °C
Index of Refraction: 1.638
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 64 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 277.0±5.0 cm3

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