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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Cholesteryl Stearate

Graphical representations:

Cholesteryl stearate image

Molecular Formula: C45 H80 O2

Natural Isotopic Abundance Mass: 653.1155

Mono-Isotopic Molecular Masses:

  • C12N14: 652.6158318122
  • C13N14: 697.7667995132
  • C12N15: 652.6158318122
  • C13N15: 697.7667995132

InCHi String:

canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C

isomeric SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C

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

PUBCHEM iupac TRADITIONAL NAME
stearic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

PUBCHEM iupac OPENEYE NAME
[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate

PUBCHEM iupac CAS NAME
octadecanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester

PubChem Substance (SID):   126596889   24892584   29299326
PubChem Compound (CID):   118246
KEGG: Compound ID   C79409_ALDRICH
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 35602-69-8   MMCD cq_10850   Beilstein Registry Number 2068492   MDL number MFCD00003639   Sigma-Aldrich C79409_ALDRICH   LipidMAPS LMST01020007   ChemSpider 105677   NIST Chemistry WebBook 1492267165

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.