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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5-alpha-cholestan-3-one

5-alpha-cholestan-3-one synonyms

5alpha-cholestan-3-one; 3-Keto-5alpha-cholestane; 5alpha-Cholestan-3-one

Wikipedia:

Graphical representations:

5-alpha-cholestan-3-one image

Molecular Formula: C27 H46 O

Natural Isotopic Abundance Mass: 386.65354

Mono-Isotopic Molecular Masses:

  • C12N14: 386.3548660987
  • C13N14: 413.4454467193
  • C12N15: 386.3548660987
  • C13N15: 413.4454467193

InCHi String:

canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C

isomeric SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   85165273   44422995   6108
PubChem Compound (CID):   92128
KEGG: Compound ID   C03238
CAS Registry IDs:   566-88-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich C8128_SIGMA   ChEBI CHEBI:17762   ZINC ZINC03860283   ChemSpider 83174   MMCD cq_01957   MDL MFCD00065901

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.