ChemSpider 2D Image | (5beta,9alpha,13alpha,14alpha)-17-Methyl-6-oxo-4,5-epoxymorphinan-3-yl alpha-D-glucopyranosiduronic acid | C23H27NO9

(5β,9α,13α,14α)-17-Methyl-6-oxo-4,5-epoxymorphinan-3-yl α-D-glucopyranosiduronic acid

  • Molecular FormulaC23H27NO9
  • Average mass461.462 Da
  • Monoisotopic mass461.168579 Da
  • ChemSpider ID30778611
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(5β,9α,13α,14α)-17-Methyl-6-oxo-4,5-epoxymorphinan-3-yl α-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(5β,9α,13α,14α)-17-Methyl-6-oxo-4,5-epoxymorphinan-3-yl-α-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide α-D-glucopyranosiduronique de (5β,9α,13α,14α)-17-méthyl-6-oxo-4,5-époxymorphinane-3-yle [French] [ACD/IUPAC Name]
Morphinan-6-one, 4,5-epoxy-3-(α-D-glucopyranuronosyloxy)-17-methyl-, (5β,9α,13α,14α)- [ACD/Index Name]
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R,5S,13S,17S)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1R,5S,13S,17S)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0âµ,¹â·.0â·,¹â¸]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
Hydromorphone 3-β-O-glucuronide

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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 744.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.9±3.0 kJ/mol
Flash Point: 404.0±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -3.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 89.5±5.0 dyne/cm
Molar Volume: 285.4±5.0 cm3

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