(1β,3Alpha,5Alpha,6Alpha,8β,9Alpha,10Alpha,13β,14S)-Grayanotoxane-3,5,6,10,14,16-Hexol

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Formula C20H34O6
IUPAC Name (1beta,3alpha,5alpha,6alpha,8beta,9alpha,10alpha,13beta,14s)-grayanotoxane-3,5,6,10,14,16-hexol
Molecular Mass 370.480 g·mol−1
Heat of Formation -1346.3 ± 16.7 kJ·mol−1
Dipole Moment 4.16 ± 1.08 D
Volume 436.25 Å 3
Surface Area 323.36 Å 2
HOMO Energy -9.98 ± 0.55 eV
LUMO Energy 2.40 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,6beta,14r)-grayanotoxane-3,5,6,10,14,16-hexol
  • 7,9a-methano-9ah-cyclopenta(b)heptalene-2,4,8,11,11a,12(1h)-hexol, dodecahydro-1,1,4,8-tetramethyl-, (2s,3as,4r,4ar,7r,8r,9as,11r,11ar,12r)-
  • deacetylandromedotoxin
  • deacylasebotoxin i
  • grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14r)- (9ci)
CAS Number(s)
  • 4678-45-9
InChIKey BWMFRQKICHXLSH-ROASOBKTSA-N
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