ChemSpider 2D Image | (2R,4aS,6aS,12bR,14aS,14bR)-N-(2-Acetamidoethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide | C33H46N2O4

(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-Acetamidoethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide

  • Molecular FormulaC33H46N2O4
  • Average mass534.729 Da
  • Monoisotopic mass534.345764 Da
  • ChemSpider ID76772864

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-Acetamidoethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picencarboxamid [German] [ACD/IUPAC Name]
(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-Acetamidoethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxamide [ACD/IUPAC Name]
(2R,4aS,6aS,12bR,14aS,14bR)-N-(2-Acétamidoéthyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxamide [French] [ACD/IUPAC Name]
2-Picenecarboxamide, N-[2-(acetylamino)ethyl]-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 792.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.3±6.0 kJ/mol
Flash Point: 433.1±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9329.42
ACD/KOC (pH 5.5): 24160.97
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8786.29
ACD/KOC (pH 7.4): 22754.39
Polar Surface Area: 96 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 451.5±5.0 cm3

Click to predict properties on the Chemicalize site


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