Found 16 results

Search term: MF = 'C_{39}H_{54}N_{2}O_{3}'
ChemSpider 2D Image | N-{2-[(17xi,22S,23R)-13-Methyl-3-oxo-4,5-didehydro-5,6,12,13-tetrahydro-17,23-epoxy-12,18-cycloveratraman-28-yl]ethyl}-3-phenylpropanamide | C39H54N2O3

N-{2-[(17ξ,22S,23R)-13-Methyl-3-oxo-4,5-didehydro-5,6,12,13-tetrahydro-17,23-epoxy-12,18-cycloveratraman-28-yl]ethyl}-3-phenylpropanamide

  • Molecular FormulaC39H54N2O3
  • Average mass598.858 Da
  • Monoisotopic mass598.413452 Da
  • ChemSpider ID9874673

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

Benzenepropanamide, N-[2-[(3'R,3a'S,4aS,4bR,6'S,7a'R,10aR,10bS)-1,1a,3,3',3'a,4,4a,4b,5,5',6,6',7',7'a,8,9,10,10a,10b,11-eicosahydro-1a,3',6',10a-tetramethyl-8-oxospiro[2H-benzo[a]cyclopropa[j]fluoren e-2,2'(4'H)-furo[3,2-b]pyridin]-4'-yl]ethyl]- [ACD/Index Name]
N-{2-[(17ξ,22S,23R)-13-Methyl-3-oxo-4,5-didehydro-5,6,12,13-tetrahydro-17,23-epoxy-12,18-cycloveratraman-28-yl]ethyl}-3-phenylpropanamide [ACD/IUPAC Name]
N-{2-[(17ξ,22S,23R)-13-Méthyl-3-oxo-4,5-didéhydro-5,6,12,13-tétrahydro-17,23-époxy-12,18-cyclovératraman-28-yl]éthyl}-3-phénylpropanamide [French] [ACD/IUPAC Name]
N-{2-[(17ξ,22S,23R)-13-Methyl-3-oxo-4,5-didehydro-5,6,12,13-tetrahydro-17,23-epoxy-12,18-cycloveratrumaman-28-yl]ethyl}-3-phenylpropanamid [German] [ACD/IUPAC 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: 759.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 413.0±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 135.88
ACD/KOC (pH 5.5): 166.45
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 2638.93
ACD/KOC (pH 7.4): 3232.49
Polar Surface Area: 59 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 506.6±5.0 cm3

Click to predict properties on the Chemicalize site


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