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CHEBI:71006 - 12-O-acetyldigoxin

Default Structure
ChEBI IDCHEBI:71006
ChEBI Name12-O-acetyldigoxin
Stars
ASCII Name12-O-acetyldigoxin
DefinitionA cardenolide glycoside that is the 12-acetate of digoxin.
Last Modified12 November 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC43H66O15
Net Charge0
Average Mass822.986
Monoisotopic Mass822.44017
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](OC(C)=O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
InChIInChI=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
InChIKeyRNBLZKNCMWHSIG-DXJNJSHLSA-N
Roles Classification
Application:
cardioprotective agent  Any protective agent that is able to prevent damage to the heart.
ChEBI Ontology
Outgoing Relation(s)
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  Source
12-AcetyldigoxinChemIDplus
Digoxigenin tridigitoxoside-12-acetateChemIDplus
Digoxin 12-acetateChEBI
Digoxin, 12-acetateChemIDplus
digoxin 12β-acetateChemIDplus
Registry NumbersSources
CAS:20991-71-3ChemIDplus
Citations