(3β)-3-Acetoxy-27-(Benzoyloxy)Olean-12-En-28-Oic Acid

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Properties Simple | Detailed

Formula C39H52O6
IUPAC Name (4as,6ar,6ar,6br,8ar,9r,10s,12ar,14bs)-10-acetyloxy-6a-(benzoyloxymethyl)-6b,9,9,12a-tetramethyl-spiro[4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1h-picene-2,1'-cyclopropane]-4a-carboxylate
Molecular Mass 616.827 g·mol−1
Heat of Formation -1316.5 ± 16.7 kJ·mol−1
Dipole Moment 1.56 ± 1.08 D
Volume 768.72 Å 3
Surface Area 534.76 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy 2.47 ± eV
Point Group Symmetry C1
Synonyms
  • (4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-acetoxy-2,2,6b,9,9,12a-hexamethyl-6a-[(oxo-phenylmethoxy)methyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-acetoxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-acetyloxy-2,2,6b,9,9,12a-hexamethyl-6a-(phenylcarbonyloxymethyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • (4as,6ar,6ar,6br,8ar,10s,12ar,14bs)-10-acetyloxy-6a-(benzoyloxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
  • helicterilic acid
  • olean-12-en-28-oic acid, 3-(acetyloxy)-27-(benzoyloxy)-, (3beta)-
CAS Number(s)
  • 102637-05-8
InChIKey SWHPMVMCXJNDBZ-JZYPULJSSA-N
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