ChemSpider 2D Image | (5alpha,7E,9alpha)-7-Benzylidene-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one | C27H27NO4

(5α,7E,9α)-7-Benzylidene-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID129190797

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5α,7E,9α)-7-Benzyliden-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-on [German] [ACD/IUPAC Name]
(5α,7E,9α)-7-Benzylidene-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-one [ACD/IUPAC Name]
(5α,7E,9α)-7-Benzylidène-17-(cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-one [French] [ACD/IUPAC Name]
Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5α,7E,9α)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4524114/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.7±31.5 °C
Index of Refraction: 1.729
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 14.65
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 67.71
ACD/KOC (pH 7.4): 568.62
Polar Surface Area: 70 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 298.9±5.0 cm3

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