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CHEBI:63497 - 3-epi-digoxigenin

ChEBI IDCHEBI:63497
ChEBI Name3-epi-digoxigenin
Stars
ASCII Name3-epi-digoxigenin
DefinitionA hydroxy steroid that consists of 5β-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3α,- 12β- and 14β-positions.
Last Modified4 January 2012
SubmitterSteve
DownloadsMolfile
FormulaC23H34O5
Net Charge0
Average Mass390.520
Monoisotopic Mass390.24062
SMILES[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17-,18+,19-,21+,22+,23+/m1/s1
InChIKeySHIBSTMRCDJXLN-DYQFMBOASA-N
ChEBI Ontology
Outgoing Relation(s)
3-epi-digoxigenin (CHEBI:63497) has parent hydride 5β-cardanolide (CHEBI:35542)
3-epi-digoxigenin (CHEBI:63497) is a 12β-hydroxy steroid (CHEBI:36847)
3-epi-digoxigenin (CHEBI:63497) is a 14β-hydroxy steroid (CHEBI:36862)
3-epi-digoxigenin (CHEBI:63497) is a 3α-hydroxy steroid (CHEBI:36835)
IUPAC Name 
3α,12β,14-trihydroxy-5β-card-20(22)-enolide
Synonyms  Source
3-epidigoxigeninChEBI
(3α,5β,12β)-3,12,14-trihydroxycard-20(22)-enolideIUPAC
3α,12β,14-trihydroxy-5β,14β-card-20(22)-enolideChEBI
Registry NumbersSources
Reaxys:96478Reaxys
CAS:465-14-5ChemIDplus
Citations