(5α,6α)-17-(Cyclobutylmethyl)-6,14-Dihydroxy-4,5-Epoxymorphinan-3-Yl 2-Acetoxybenzoate

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Formula C25H33NO7
IUPAC Name [(3r,4r,4as,7s,7ar,12bs)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-9-yl] (z)-3-hydroxy-2-methyl-prop-2-enoate hydrate
Molecular Mass 459.532 g·mol−1
Heat of Formation -1001.3 ± 16.7 kJ·mol−1
Dipole Moment 3.17 ± 1.08 D
Volume 595.24 Å 3
Surface Area 472.32 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • nalbuphine 3-acetylsalicylate
CAS Number(s)
  • 118776-11-7
InChIKey MTRORSPXFPXAFS-YSAQZOOCSA-N
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