(3R,4R,5R,13Ar)-4,5-Dihydroxy-3,4,5-Trimethyl-4,5,8,12,13,13A-Hexahydro-2H-[1,6]Dioxacycloundecino[2,3,4-Gh]Pyrrolizine-2,6(3H)-Dione

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Formula C16H21NO6
IUPAC Name (3r,4r,5r,13ar)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,12,13,13a-hexahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione
Molecular Mass 323.341 g·mol−1
Heat of Formation -1013.8 ± 16.7 kJ·mol−1
Dipole Moment 1.63 ± 1.08 D
Volume 361.75 Å 3
Surface Area 290.96 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 0.55 ± eV
Point Group Symmetry C1
Synonyms
  • 20-norcrotalanan-11,15-dione, 3,8-didehydro-14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)-
  • 2h-(,6)dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3h)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3r,4r,5r,13ar)-
  • 2h-(,6)dioxacyclounlecino(2,3,4-gh)pyrrolizine-2,6(3h)-dione, 4,5,8,12,13,13a-hexahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3r-(3r*,4r*,5r*,13ar*))-
  • 3,8-didehydromonocrotaline
  • dehydromonocrotaline
  • monocrotaline pyrrole
  • monocrotaline pyrrole metabolite
  • monocrotaline, 3,8-didehydro-
CAS Number(s)
  • 23291-96-5
InChIKey ZONSVLURFASOJK-LLAGZRPASA-N
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