Verrucosin-B

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Formula C25H40O5
IUPAC Name [(2s)-2-acetoxy-3-hydroxy-propyl] (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylate
Molecular Mass 420.582 g·mol−1
Heat of Formation -1173.9 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 545.12 Å 3
Surface Area 391.2 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy 0.92 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylic acid [(2s)-2-acetoxy-3-hydroxy-propyl] ester
  • (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylic acid [(2s)-2-acetoxy-3-hydroxypropyl] ester
  • [(2s)-2-acetoxy-3-hydroxy-propyl] (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylate
  • [(2s)-2-acetyloxy-3-hydroxy-propyl] (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylate
  • [(2s)-2-acetyloxy-3-hydroxypropyl] (1r,2s,4as,4bs,10as)-2,4a,8,8,10a-pentamethyl-2,3,4,4b,5,6,7,10-octahydro-1h-phenanthrene-1-carboxylate
InChIKey SNAPRBPUTMWLTO-MYNLOJQDSA-N
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