(1S,2S,3Ar,4S,5S,9R,11R,12Z,13As)-4,9,11-Triacetoxy-3A-Hydroxy-2,5,8,8,12-Pentamethyl-2,3,3A,4,5,8,9,10,11,13A-Decahydro-1H-Cyclopenta[12]Annulen-1-Yl Benzoate

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Formula C33H44O9
IUPAC Name [(1s,2s,3ar,4s,5s,6z,9r,11r,12z,13as)-4,9,11-triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1h-cyclopenta[12]annulen-1-yl] benzoate
Molecular Mass 584.697 g·mol−1
Heat of Formation -1715.6 ± 16.7 kJ·mol−1
Dipole Moment 5.02 ± 1.08 D
Volume 721.21 Å 3
Surface Area 497.01 Å 2
HOMO Energy -9.12 ± 0.55 eV
LUMO Energy 2.56 ± eV
Point Group Symmetry C1
Synonyms
  • 3ah-cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1s,2s,3ar,4s,5s,6e,9r,11r,12e,13as)-
  • 3ah-cyclopentacyclododecene-1,3a,4,9,11-pentol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 4,9,11-triacetate 1-benzoate, (1s-(1r*,2r*,3as*,4r*,5r*,6e,9s*,11s*,12e,13ar*))-
  • [(1r,2s,3s,4z,7r,9r,10z,12s,13s,14s)-2,7,9-triacetoxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate
  • [(1r,2s,3s,4z,7r,9r,10z,12s,13s,14s)-2,7,9-triacetyloxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] benzoate
  • benzoic acid [(1r,2s,3s,4z,7r,9r,10z,12s,13s,14s)-2,7,9-triacetoxy-1-hydroxy-3,6,6,10,14-pentamethyl-13-bicyclo[10.3.0]pentadeca-4,10-dienyl] ester
CAS Number(s)
  • 80454-47-3
InChIKey BRVXVMOWTHQKHC-NHTJSLHDSA-N
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