Thebaine

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Properties Simple | Detailed

Formula C19H21NO3
IUPAC Name (3r,4r,7ar,12bs)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline
Molecular Mass 311.375 g·mol−1
Heat of Formation -206.1 ± 16.7 kJ·mol−1
Dipole Moment 1.45 ± 1.08 D
Volume 364.21 Å 3
Surface Area 308.15 Å 2
HOMO Energy -8.20 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,9r,13s)-4,5-epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien
  • 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5-epoxymorphinan
  • 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan
  • 3-o-methyl-oripavin
  • 4,5alpha-epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien
  • dea no. 9333
  • morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-
  • morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-
  • paramorphine
  • thebain
CAS Number(s)
  • 115-37-7
InChIKey FQXXSQDCDRQNQE-VMDGZTHMSA-N
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