(2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide

• ChemBase ID: 303970
• Molecular Formular: C42H83NO5
• Molecular Mass: 682.11212
• Monoisotopic Mass: 681.62712476
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCCCCCCCCCC)O)N[C@@H](CO)[C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO)O
• InChI: InChI=1S/C42H83NO5/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/h27,29,38-41,44-47H,3-26,28,30-37H2,1-2H3,(H,43,48)/b29-27+/t38-,39+,40+,41-/m0/s1
• InChIKey: BIVGPKIBTGZJJH-BMAQVQEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide
• IUPAC Traditional name: (2R)-2-hydroxy-N-[(2S,3S,4R,8E)-1,3,4-trihydroxyoctadec-8-en-2-yl]tetracosanamide
• Synonyms: Gynuramide II

Database IDs

• CAS Number: 295803-03-1

CALCULATED PROPERTIES

• Acid pKa: 12.682085
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 12.320027
• LogD (pH = 7.4): 12.320025
• Log P: 12.320027
• Molar Refractivity: 205.5914 cm^3
• Polarizability: 81.5467 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0