(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide

• ChemBase ID: 304246
• Molecular Formular: C42H85NO5
• Molecular Mass: 684.128
• Monoisotopic Mass: 683.64277483
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCCCCCCCCCC)O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
• Canonical 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
• IUPAC Traditional name: (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
• Synonyms: Russulaceramide; 2-(2'-Hydroxytetracosanoylamino)- octadecane-1,3,4-triol

Database IDs

• CAS Number: 154801-30-6

CALCULATED PROPERTIES

• Acid pKa: 12.696305
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 12.681949
• LogD (pH = 7.4): 12.681947
• Log P: 12.681949
• Molar Refractivity: 204.4748 cm^3
• Polarizability: 81.78519 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder