ChemSpider 2D Image | (2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-3-(Benzoylamino)-9-[(1S)-1-(dimethylamino)ethyl]-5a-hydroxy-2a,8a,11a-trimethyl-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tetradecahydro-2H-1-oxabenzo[cd]in deno[5,4-g]azulen-10-yl acetate | C35H48N2O5

(2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-3-(Benzoylamino)-9-[(1S)-1-(dimethylamino)ethyl]-5a-hydroxy-2a,8a,11a-trimethyl-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tetradecahydro-2H-1-oxabenzo[cd]in deno[5,4-g]azulen-10-yl acetate

  • Molecular FormulaC35H48N2O5
  • Average mass576.766 Da
  • Monoisotopic mass576.356323 Da
  • ChemSpider ID26390565

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-3-(Benzoylamino)-9-[(1S)-1-(dimethylamino)ethyl]-5a-hydroxy-2a,8a,11a-trimethyl-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tetradecahydro-2H-1-oxabenzo[cd]in deno[5,4-g]azulen-10-yl acetate [ACD/IUPAC Name]
(2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-3-(Benzoylamino)-9-[(1S)-1-(dimethylamino)ethyl]-5a-hydroxy-2a,8a,11a-trimethyl-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tetradecahydro-2H-1-oxabenzo[cd]in deno[5,4-g]azulen-10-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-3-(benzoylamino)-9-[(1S)-1-(diméthylamino)éthyl]-5a-hydroxy-2a,8a,11a-triméthyl-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tétradécahydro-2H-1-oxa benzo[cd]indéno[5,4-g]azulén-10-yle [French] [ACD/IUPAC Name]
Benzamide, N-[(2aR,3S,5aS,8aR,9S,10R,11aS,11bR,12aR,12bR)-10-(acetyloxy)-9-[(1S)-1-(dimethylamino)ethyl]-2a,3,5a,6,8,8a,9,10,11,11a,11b,12,12a,12b-tetradecahydro-5a-hydroxy-2a,8a,11a-trimethyl-2H-inde no[5',4':5,6]cyclohept[1,2,3-cd]isobenzofuran-3-yl]- [ACD/Index Name]
123871-27-2 [RN]
Buxafuranamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 703.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 379.0±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 163.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 2.08
ACD/KOC (pH 5.5): 7.96
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 18.25
ACD/KOC (pH 7.4): 69.93
Polar Surface Area: 88 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 476.5±5.0 cm3

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