(3S,4Ar,6Bs,8Ar,11R,12S,12Ar,12Bs,14Ar,14Br)-4,4,6B,8A,11,12,12B,14B-Octamethyl-1,2,3,4,4A,5,6B,7,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-Icosahydro-3-Picenyl Acetate

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Properties Simple | Detailed

Formula C32H52O2
IUPAC Name [(3s,4ar,6as,6bs,8ar,11r,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl] acetate
Molecular Mass 468.754 g·mol−1
Heat of Formation 554.3 ± 16.7 kJ·mol−1
Dipole Moment 13.06 ± 1.08 D
Volume 610.44 Å 3
Surface Area 445.77 Å 2
HOMO Energy -6.42 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,4ar,6as,6bs,8ar,11r,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl] acetate
  • [(3s,4ar,6as,6bs,8ar,11r,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl] ethanoate
  • acetic acid [(3s,4ar,6as,6bs,8ar,11r,12s,12ar,14ar,14br)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1h-picen-3-yl] ester
CAS Number(s)
  • 17020-04-1
InChIKey DTHUXXMWYWKQKX-QXZXTIJDSA-N
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