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CHEBI:63498 - digoxigenin 3,12-diacetate

ChEBI IDCHEBI:63498
ChEBI Namedigoxigenin 3,12-diacetate
Stars
DefinitionA steroid ester that is the 3,12-diacetyl derivative of digoxigenin.
Last Modified4 January 2012
SubmitterSteve
DownloadsMolfile
FormulaC27H38O7
Net Charge0
Average Mass474.594
Monoisotopic Mass474.26175
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](OC(C)=O)C2
InChIInChI=1S/C27H38O7/c1-15(28)33-19-7-9-25(3)18(12-19)5-6-21-22(25)13-23(34-16(2)29)26(4)20(8-10-27(21,26)31)17-11-24(30)32-14-17/h11,18-23,31H,5-10,12-14H2,1-4H3/t18-,19+,20-,21-,22+,23-,25+,26+,27+/m1/s1
InChIKeyPERJXZOIRVHGPJ-SHSBHQNSSA-N
ChEBI Ontology
Outgoing Relation(s)
digoxigenin 3,12-diacetate (CHEBI:63498) has functional parent digoxigenin (CHEBI:42098)
digoxigenin 3,12-diacetate (CHEBI:63498) is a 14β-hydroxy steroid (CHEBI:36862)
digoxigenin 3,12-diacetate (CHEBI:63498) is a steroid ester (CHEBI:47880)
IUPAC Name 
(3β,5β,12β)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide
Synonyms  Source
3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetateChemIDplus
3,12-DiacetyldigoxigeninChemIDplus
DiacetyldigoxigeninChemIDplus
Digoxigenin diacetateChemIDplus
3β,12β-diacetoxy-14-hydroxy-5β,14β-card-20(22)-enolideChEBI
Registry NumbersSources
Reaxys:67275Reaxys
CAS:6078-59-7ChemIDplus
Citations