(5α,6Beta)-6-(Acetylsulfanyl)-17-(Cyclopropylmethyl)-7,8-Didehydro-4,5-Epoxymorphinan-3-Yl Acetate

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Formula C24H27NO4S
IUPAC Name [(3r,4r,4ar,7r,7ar,12bs)-7-acetylsulfanyl-3-(cyclopropylmethyl)-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Molecular Mass 425.540 g·mol−1
Heat of Formation -424.0 ± 16.7 kJ·mol−1
Dipole Moment 1.90 ± 1.08 D
Volume 498.54 Å 3
Surface Area 402.23 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.47 ± eV
Point Group Symmetry C1
Synonyms
  • (5alpha,6beta)-6-(acetylthio)-17-(cyclopropylmethyl)-7,8-didehydro-4,5-epoxymorphinan-3-ol acetate (ester)
  • kt 90
  • kt-90
CAS Number(s)
  • 129200-07-3
InChIKey CGBBASLLYGTYNG-KEESSRIGSA-N
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