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CHEBI:179066 - Bauerenyl acetate

Default Structure
ChEBI IDCHEBI:179066
ChEBI NameBauerenyl acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H52O2
Net Charge0
Average Mass468.766
Monoisotopic Mass468.39673
SMILES[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C
InChIInChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27-,29-,30-,31-,32+/m1/s1
InChIKeyDTHUXXMWYWKQKX-QXZXTIJDSA-N
ChEBI Ontology
Outgoing Relation(s)
Bauerenyl acetate (CHEBI:179066) is a triterpenoid (CHEBI:36615)
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
Manual XrefsDatabases
154783ChemSpider
Registry NumbersSources
CAS:17020-04-1ChemIDplus