ChemSpider 2D Image | (2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(Benzoylamino)-8-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-1,1,7a,10a-tetramethyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-benzo[4',5']cyclohe pta[1',2':4,5]indeno[5,6-b]oxiren-12-yl acetate | C35H50N2O5

(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(Benzoylamino)-8-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-1,1,7a,10a-tetramethyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-benzo[4',5']cyclohe pta[1',2':4,5]indeno[5,6-b]oxiren-12-yl acetate

  • Molecular FormulaC35H50N2O5
  • Average mass578.782 Da
  • Monoisotopic mass578.371948 Da
  • ChemSpider ID23338983

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(Benzoylamino)-8-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-1,1,7a,10a-tetramethyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-benzo[4',5']cyclohe pta[1',2':4,5]indeno[5,6-b]oxiren-12-yl acetate [ACD/IUPAC Name]
(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(Benzoylamino)-8-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-1,1,7a,10a-tetramethyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-benzo[4',5']cyclohe pta[1',2':4,5]indeno[5,6-b]oxiren-12-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(benzoylamino)-8-[(1S)-1-(diméthylamino)éthyl]-3-hydroxy-1,1,7a,10a-tétraméthyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tétradécahydro-2H-benzo[4' ,5']cyclohepta[1',2':4,5]indéno[5,6-b]oxirén-12-yle [French] [ACD/IUPAC Name]
Benzamide, N-[(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-12-(acetyloxy)-8-[(1S)-1-(dimethylamino)ethyl]-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-3-hydroxy-1,1,7a,10a-tetramethyl-2H-benzo[4 ',5']cyclohept[1',2':4,5]indeno[5,6-b]oxiren-2-yl]- [ACD/Index Name]
(+)-buxoxybenzamine
(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-2-(benzoylamino)-8-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-1,1,7a,10a-tetramethyl-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-2H-benzo[4',5']cyclohepta[1',2':4,5]indeno[5,6-b]oxiren-12-yl acetate
benzamide, N-[(2R,3R,5aR,6aS,7aR,8S,10aS,10bS,12S,12aR)-12-(acetyloxy)-8-[(1S)-1-(dimethylamino)ethyl]-1,3,5,6a,7,7a,8,9,10,10a,10b,11,12,12a-tetradecahydro-3-hydroxy-1,1,7a,10a-tetramethyl-2H-benzo[4',5']cyclohept[1',2':4,5]indeno[5,6-b]oxiren-2-yl]-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444296/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.8±31.5 °C
Index of Refraction: 1.589
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: 4.18
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.01
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 34.22
Polar Surface Area: 91 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 483.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement