Monocrotaline

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Properties Simple | Detailed

Formula C16H23NO6
IUPAC Name monocrotaline
Molecular Mass 325.357 g·mol−1
Heat of Formation -1077.5 ± 16.7 kJ·mol−1
Dipole Moment 3.34 ± 1.08 D
Volume 372.3 Å 3
Surface Area 287.18 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 0.37 ± eV
Point Group Symmetry C1
Synonyms
  • (13-alpha,14-alpha)-14,19-dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione
  • (2,3,4-gh)pyrrolizine-2,6(3h)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2h-(1,6)dioxacycloundecino-
  • (3r,4r,5r,13ar,13br)-4,5-dihydroxy-3,4,5-trimethyl-4,5,8,10,12,13,13a,13b-octahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3h)-dione
  • 12-beta,13-beta-dihydroxy-12-alpha,13-alpha,14-alpha-trimethylcrotal-1-enine
  • 14,19-dihydro-12,13-dihydroxy(13-alpha,14-alpha)-20-norcrotalanan-11,15-dione
  • 14,19-dihydro-12,13-dihydroxy-20-norcrotolanan-11,15-dione
  • 20-norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13-alpha,14-alpha)- (9ci)
  • 20-norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13alpha,14alpha)-
  • 315-22-0 (free base)
  • 901-82-6 (hydrochloride)
  • a 6080
  • acon0_000305
  • acon1_000179
  • bpbio1_000558
  • crotaline
  • jacs 72: 158 (1950)
  • megxp0_001899
  • monocrotalin
  • sdccgmls-0066675.p001
CAS Number(s)
  • 315-22-0
InChIKey QVCMHGGNRFRMAD-XFGHUUIASA-N
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