BMRB

Biological Magnetic Resonance Data Bank


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

Cortisone

Graphical representations:

cortisone image

Molecular Formula: C21 H28 O5

Natural Isotopic Abundance Mass: 360.44402

Mono-Isotopic Molecular Masses:

  • C12N14: 360.1936740093
  • C13N14: 381.2641256031
  • C12N15: 360.1936740093
  • C13N15: 381.2641256031

InCHi String: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1

canonical SMILES: CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C

isomeric SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

PUBCHEM iupac TRADITIONAL NAME
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone

PUBCHEM iupac CAS NAME
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

PUBCHEM iupac SYSTEMATIC NAME
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione

PubChem Substance (SID):   111677801   48415817   56313608
PubChem Compound (CID):   222786
KEGG: Compound ID   D07749
CAS Registry IDs:   53-06-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C2755_SIGMA   EPA DSSTox 48582   BindingDB 28362   LipidMAPS LMST02030090   ZINC ZINC04083557   NIH Clinical Collection SAM001246882   MMCD cq_00513   MDL MFCD00003610

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.