ChemSpider 2D Image | (3R,5S,8beta,13alpha,14beta,16beta,17alpha,20R)-3,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol | C28H48N2O

(3R,5S,8β,13α,14β,16β,17α,20R)-3,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol

  • Molecular FormulaC28H48N2O
  • Average mass428.694 Da
  • Monoisotopic mass428.376678 Da
  • ChemSpider ID57515268
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(3R,5S,8β,13α,14β,16β,17α,20R)-3,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol [German] [ACD/IUPAC Name]
(3R,5S,8β,13α,14β,16β,17α,20R)-3,20-Bis(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol [ACD/IUPAC Name]
(3R,5S,8β,13α,14β,16β,17α,20R)-3,20-Bis(diméthylamino)-4,4,14-triméthyl-9,19-cyclo-9,10-sécoprégna-9(11),10-dién-16-ol [French] [ACD/IUPAC Name]
Benzo[4,5]cyclohept[1,2-e]inden-2-ol, 9-(dimethylamino)-3-[(1R)-1-(dimethylamino)ethyl]-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-3a,10,10,12b-tetramethyl-, (2S,3R,3aS,9R,10aS,12aS,12bR)- [ACD/Index Name]
buxaminol A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 523.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.8±6.0 kJ/mol
Flash Point: 223.0±28.8 °C
Index of Refraction: 1.552
Molar Refractivity: 132.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 27 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 413.1±5.0 cm3

Click to predict properties on the Chemicalize site






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