Secondary metabolite: (2S,3S,4R,2’R)-2-(2’-hydroxytetracosanoylamino)oct-adecane-1,3,4-triol Summary Molecular formula: C42H85NO5
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)CO)O InChI: InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1 InChIKey: ZFUXWVVVWGWGPQ-QLLOZFISSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Sphingolipids
Sub class: Ceramides
Synonymous chemical names: (2s,3s,4r,2’r)-2-(2’-hydroxytetracosanoylamino)oct-adecane-1,3,4-triol, (2s,3s,4r,2’r)-2-(2’-hydroxytetracosanoylamino)octadecane-1,3,4-triol
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 684.14 Log P RDKit 10.85 Topological polar surface area (Å2 ) RDKit 110.02 Number of hydrogen bond acceptors RDKit 5 Number of hydrogen bond donors RDKit 5 Number of carbon atoms RDKit 42 Number of heavy atoms RDKit 48 Number of heteroatoms RDKit 6 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 4 Stereochemical complexity RDKit 0.1 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 1 Number of sp3 hybridized carbon atoms RDKit 41 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.98 Shape complexity RDKit 0.98 Number of rotatable bonds SwissADME 40 Number of aliphatic carbocycles RDKit 0 Number of aliphatic heterocycles RDKit 0 Number of aliphatic rings RDKit 0 Number of aromatic carbocycles RDKit 0 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 0 Total number of rings RDKit 0 Number of saturated carbocycles RDKit 0 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 0 Number of Smallest Set of Smallest Rings (SSSR) RDKit 0
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