BMRB

Biological Magnetic Resonance Data Bank


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

Cortexolone

Graphical representations:

cortexolone image

Molecular Formula: C21 H30 O4

Natural Isotopic Abundance Mass: 346.4605

Mono-Isotopic Molecular Masses:

  • C12N14: 346.2144094514
  • C13N14: 367.2848610452
  • C12N15: 346.2144094514
  • C13N15: 367.2848610452

InCHi String:

canonical SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C

isomeric SMILES: CC12CCC(=O)C=C1CCC3C2CC[C@]4(C3CCC4(C(=O)CO)O)C

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
(13S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PUBCHEM iupac TRADITIONAL NAME
(13S)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PUBCHEM iupac CAS NAME
(13S)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PUBCHEM iupac SYSTEMATIC NAME
(13S)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   85165293   40723039   24278671
PubChem Compound (CID):   16219924
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich R0500_SIGMA   ChemSpider 17347237   MMCD cq_03082   MDL MFCD00003662

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.