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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11-Ketoetiocholanolone

Graphical representations:

11-Ketoetiocholanolone image

Molecular Formula: C19 H28 O3

Natural Isotopic Abundance Mass: 304.42382

Mono-Isotopic Molecular Masses:

  • C12N14: 304.2038447651
  • C13N14: 323.2675866833
  • C12N15: 304.2038447651
  • C13N15: 323.2675866833

InCHi String: InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12-,13+,14+,17-,18+,19+/m1/s1

canonical SMILES: CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4=O)C)O

isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

PUBCHEM iupac TRADITIONAL NAME
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-quinone

PUBCHEM iupac SYSTEMATIC NAME
(3R,5R,8S,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-11,17-dione

PubChem Substance (SID):   160963340   121391131   44431828
PubChem Compound (CID):   101850
KEGG: Compound ID   C14552
CAS Registry IDs:   739-27-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 739-27-5   MMCD cq_16222   MDL number MFCD00067593   ChemSpider 92021   ZINC ZINC06067790   ChemIDplus 0000739275

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.