BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

Fludrocortisone image

Molecular Formula: C21 H29 O5 F

Natural Isotopic Abundance Mass: 380.4503632

Mono-Isotopic Molecular Masses:

  • C12N14: 380.1999022414
  • C13N14: 401.2703538352
  • C12N15: 380.1999022414
  • C13N15: 401.2703538352

InCHi String: InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

canonical SMILES: CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F

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

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

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

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

PUBCHEM iupac SYSTEMATIC NAME
(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   144080988   9217   56352851
PubChem Compound (CID):   31378
KEGG: Compound ID   C07004
CAS Registry IDs:   127-31-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 127-31-1   MMCD cq_04114   EC Number 204-833-2   ChEBI CHEBI:50885   LipidMAPS LMST02030103

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.