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ChemSpider 2D Image | 31-demethylbuxaminol | C27H46N2O

31-demethylbuxaminol

  • Molecular FormulaC27H46N2O
  • Average mass414.667 Da
  • Monoisotopic mass414.361023 Da
  • ChemSpider ID26391046
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2R,3S,3aR,9S,10R,10aS,12aR,12bS)-9-(Dimethylamino)-3-[(1S)-1-(dimethylamino)ethyl]-3a,10,12b-trimethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol [German] [ACD/IUPAC Name]
(2R,3S,3aR,9S,10R,10aS,12aR,12bS)-9-(Dimethylamino)-3-[(1S)-1-(dimethylamino)ethyl]-3a,10,12b-trimethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol [ACD/IUPAC Name]
(2R,3S,3aR,9S,10R,10aS,12aR,12bS)-9-(Diméthylamino)-3-[(1S)-1-(diméthylamino)éthyl]-3a,10,12b-triméthyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tétradécahydrobenzo[4,5]cyclohepta[1,2-e]indén-2-ol [French] [ACD/IUPAC Name]
31-demethylbuxaminol
Benzo[4,5]cyclohept[1,2-e]inden-2-ol, 9-(dimethylamino)-3-[(1S)-1-(dimethylamino)ethyl]-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydro-3a,10,12b-trimethyl-, (2R,3S,3aR,9S,10R,10aS,12aR,12bS)- [ACD/Index Name]
1254703-02-0 [RN]
31-Demethylbuxaminol A

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

Density: 1.0±0.1 g/cm3
Boiling Point: 519.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 225.9±28.8 °C
Index of Refraction: 1.555
Molar Refractivity: 127.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.39
Polar Surface Area: 27 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 397.2±5.0 cm3

Click to predict properties on the Chemicalize site






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