CHEBI:71006 - 12-O-acetyldigoxin

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name 12-O-acetyldigoxin ChEBI ID CHEBI:71006 ChEBI ASCII Name 12-O-acetyldigoxin Definition A cardenolide glycoside that is the 12-acetate of digoxin. 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 C43H66O15 Net Charge 0 Average Mass 822.97510 Monoisotopic Mass 822.44017 InChI InChI=1S/C43H66O15/c1-20-38(49)30(45)16-36(52-20)57-40-22(3)54-37(18-32(40)47)58-39-21(2)53-35(17-31(39)46)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(55-23(4)44)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 InChIKey RNBLZKNCMWHSIG-DXJNJSHLSA-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)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 Roles Classification Application(s): cardioprotective agent Any protective agent that is able to prevent damage to the heart. (via cardiac glycoside ) View more via ChEBI Ontology ChEBI Ontology Outgoing 12-O-acetyldigoxin (CHEBI:71006) has functional parent digoxin (CHEBI:4551) 12-O-acetyldigoxin (CHEBI:71006) is a acetate ester (CHEBI:47622) 12-O-acetyldigoxin (CHEBI:71006) is a cardenolide glycoside (CHEBI:38092) IUPAC Name 12β-(acetyloxy)-3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-14-hydroxy-5β-card-20(22)-enolide Synonyms Sources 12-Acetyldigoxin ChemIDplus Digoxigenin tridigitoxoside-12-acetate ChemIDplus Digoxin 12-acetate ChEBI digoxin 12β-acetate ChemIDplus Digoxin, 12-acetate ChemIDplus Registry Number Type Source 20991-71-3 CAS Registry Number ChemIDplus Citations Types Sources 2825704 PubMed citation Europe PMC 7691815 PubMed citation Europe PMC Last Modified 12 November 2012