BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Digoxigenin

Graphical representations:

digoxigenin image

Molecular Formula: C23 H34 O5

Natural Isotopic Abundance Mass: 390.51306

Mono-Isotopic Molecular Masses:

  • C12N14: 390.2406242019
  • C13N14: 413.3177854713
  • C12N15: 390.2406242019
  • C13N15: 413.3177854713

InCHi String: InChI=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

canonical SMILES: CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PUBCHEM iupac SYSTEMATIC NAME
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3,12,14-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem Substance (SID):   111677866   47870980   12173712
PubChem Compound (CID):   15478
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   DOG
Miscellaneous Databases and IDs:   ChemSpider 14728   ChEBI CHEBI:42098   LipidMAPS LMST01120008   ZINC ZINC03982471   ChEMBL CHEMBL1153

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.