CHEBI:63498 - digoxigenin 3,12-diacetate

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ChEBI Name digoxigenin 3,12-diacetate ChEBI ID CHEBI:63498 Definition A steroid ester that is the 3,12-diacetyl derivative of digoxigenin. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H38O7 Net Charge 0 Average Mass 474.58640 Monoisotopic Mass 474.26175 InChI InChI=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 InChIKey PERJXZOIRVHGPJ-SHSBHQNSSA-N SMILES [H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC(C)=O ChEBI Ontology Outgoing 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 Sources 3,12-Diacetyldigoxigenin ChemIDplus 3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate ChemIDplus 3β,12β-diacetoxy-14-hydroxy-5β,14β-card-20(22)-enolide ChEBI Diacetyldigoxigenin ChemIDplus Digoxigenin diacetate ChemIDplus Registry Numbers Types Sources 6078-59-7 CAS Registry Number ChemIDplus 67275 Reaxys Registry Number Reaxys Citation Type Source 7739045 PubMed citation Europe PMC Last Modified 04 January 2012