ChemSpider 2D Image | Methyl (2E)-4-{[4-(2-{[(5alpha,6beta,14beta,18R)-3-hydroxy-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]amino}-2-oxoethyl)phenyl]amino}-4-oxo-2-butenoate | C33H35N3O7

Methyl (2E)-4-{[4-(2-{[(5α,6β,14β,18R)-3-hydroxy-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]amino}-2-oxoethyl)phenyl]amino}-4-oxo-2-butenoate

  • Molecular FormulaC33H35N3O7
  • Average mass585.647 Da
  • Monoisotopic mass585.247498 Da
  • ChemSpider ID4943069

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2E)-4-{[4-(2-{[(5α,6β,14β,18R)-3-Hydroxy-6-méthoxy-17-méthyl-7,8-didéhydro-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-18-yl]amino}-2-oxoéthyl)phényl]amino}-4-oxo-2-buténoate de méthyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 4-[[4-[2-[[(5α,6β,14β,18R)-7,8-didehydro-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-17-methyl-6,14-ethenomorphinan-18-yl]amino]-2-oxoethyl]phenyl]amino]-4-oxo-, methyl este r, (2E)- [ACD/Index Name]
Methyl (2E)-4-{[4-(2-{[(5α,6β,14β,18R)-3-hydroxy-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]amino}-2-oxoethyl)phenyl]amino}-4-oxo-2-butenoate [ACD/IUPAC Name]
Methyl-(2E)-4-{[4-(2-{[(5α,6β,14β,18R)-3-hydroxy-6-methoxy-17-methyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]amino}-2-oxoethyl)phenyl]amino}-4-oxo-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-((4-(2-(((5α,7α)-4,5-epoxy-3-hydroxy-6-methoxy-17-methyl-6,14-ethenomorphinan-7-yl)amino)-2-oxoethyl)phenyl)amino)-4-oxo-, methyl ester, (E)-
6,14-Endotheno-7-α-(p-methylfumaroylaminophenylacetylamino)tetrahydroripavine
95387-01-2 [RN]

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

Nih 10364 [DBID]
Nih-10364 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.74
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 75.36
Polar Surface Area: 126 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 411.7±5.0 cm3

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