Found 1 result

Search term: COC(=O)CCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | Methyl 4-{[(5beta,6alpha)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate | C25H32N2O6

Methyl 4-{[(5β,6α)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate

  • Molecular FormulaC25H32N2O6
  • Average mass456.531 Da
  • Monoisotopic mass456.226044 Da
  • ChemSpider ID35035726

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

4-{[(5β,6α)-17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-yl]amino}-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(5β,6α)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]amino]-4-oxo-, methyl ester [ACD/Index Name]
Methyl 4-{[(5β,6α)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoate [ACD/IUPAC Name]
Methyl-4-{[(5β,6α)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]amino}-4-oxobutanoat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 376.3±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 118.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 50.74
Polar Surface Area: 108 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 322.5±5.0 cm3

Click to predict properties on the Chemicalize site


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