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CHEBI:63504 - gitoxigenin 3-acetate

ChEBI IDCHEBI:63504
ChEBI Namegitoxigenin 3-acetate
Stars
DefinitionA steroid ester that is the 3-acetyl derivative of gitoxigenin.
Last Modified5 January 2012
SubmitterSteve
DownloadsMolfile
FormulaC25H36O6
Net Charge0
Average Mass432.557
Monoisotopic Mass432.25119
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)C[C@H](O)[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](OC(C)=O)C2
InChIInChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
InChIKeyIBVUJOOHHPQIOV-YOVVEKLRSA-N
ChEBI Ontology
Outgoing Relation(s)
gitoxigenin 3-acetate (CHEBI:63504) has functional parent gitoxigenin (CHEBI:38105)
gitoxigenin 3-acetate (CHEBI:63504) is a 14β-hydroxy steroid (CHEBI:36862)
gitoxigenin 3-acetate (CHEBI:63504) is a 16β-hydroxy steroid (CHEBI:17354)
gitoxigenin 3-acetate (CHEBI:63504) is a steroid ester (CHEBI:47880)
IUPAC Name 
(3β,5β,16β)-3-acetoxy-14,16-dihydroxycard-20(22)-enolide
Synonyms  Source
3-MonoacetylgitoxigeninChemIDplus
3-beta,14,16-beta-Trihydroxy-5-beta-card-20(22)-enolide 3-acetateChemIDplus
3β-acetoxy-14,16β-dihydroxy-5β,14β-card-20(22)-enolideChEBI
gitoxigenin 3β-acetateChEBI
3-acetylgitoxigeninChEBI
Registry NumbersSources
Reaxys:61015Reaxys
CAS:1059-21-8ChemIDplus
Citations