ChemSpider 2D Image | (5alpha,6alpha)-17-(~2~H_3_)Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate | C21H20D3NO5

(5α,6α)-17-(2H3)Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate

  • Molecular FormulaC21H20D3NO5
  • Average mass372.430 Da
  • Monoisotopic mass372.176453 Da
  • ChemSpider ID48060068

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5α,6α)-17-(2H3)Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl diacetate [ACD/IUPAC Name]
(5α,6α)-17-(2H3)Methyl-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (5α,6α)-17-(2H3)méthyl-7,8-didéhydro-4,5-époxymorphinane-3,6-diyle [French] [ACD/IUPAC Name]
Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-(methyl-d3)-, diacetate (ester), (5α,6α)- [ACD/Index Name]
[(4R,4aR,7S,7aR,12bS)-7-acetyloxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] acetate
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate
219533-68-3 [RN]
Heroin-D3 (Diacetylmorphine-D3) 0.1 mg/ml in Acetonitrile
Heroin-D3 (Diacetylmorphine-D3) 1.0 mg/ml in Acetonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 492.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 251.9±28.7 °C
Index of Refraction: 1.629
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 3.62
ACD/KOC (pH 7.4): 57.34
Polar Surface Area: 65 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 273.7±5.0 cm3

Click to predict properties on the Chemicalize site


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