BMRB

Biological Magnetic Resonance Data Bank


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

11-alpha-hydroxyprogesterone

Graphical representations:

11-alpha-hydroxyprogesterone image

Molecular Formula: C21 H30 O3

Natural Isotopic Abundance Mass: 330.4611

Mono-Isotopic Molecular Masses:

  • C12N14: 330.2194948293
  • C13N14: 351.2899464231
  • C12N15: 330.2194948293
  • C13N15: 351.2899464231

InCHi String:

canonical SMILES: CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C

isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(8S,9S,10R,11R,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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

PubChem Substance (SID):   85165310   669640   8144795
PubChem Compound (CID):   92730
KEGG: Compound ID   n/a
CAS Registry IDs:   80-75-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H5502_SIGMA   ChEBI CHEBI:16076   ChemSpider 83709   EINECS 201-306-9   ZINC ZINC03881614   ChemIDplus 000080751   MLSMR MLS000028508   MMCD cq_02218   MDL MFCD00003652

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.