(9E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-9-enamide

• ChemBase ID: 131100
• Molecular Formular: C42H79NO8
• Molecular Mass: 726.07856
• Monoisotopic Mass: 725.58056849
• SMILES: CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCC/C=C/CCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCC/C=C/CCCCCCCC)COC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17+,31-29+
• InChIKey: MVGFIPNJBNBHNC-LSUSWXEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-9-enamide
• IUPAC Traditional name: (9E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]octadec-9-enamide
• Synonyms: N-(cis-9-Octadecenoyl)cerebroside; N-Oleoylcerebroside semisynthetic from bovine brain cerebrosides

Database IDs

• CAS Number: 73039-25-5
• MDL Number: MFCD01090950
• PubChem SID: 162225378
• PubChem CID: 71308388

CALCULATED PROPERTIES

• Acid pKa: 12.1817665
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 9.621734
• LogD (pH = 7.4): 9.621728
• Log P: 9.621736
• Molar Refractivity: 208.5076 cm^3
• Polarizability: 82.56107 Å^3
• Polar Surface Area: 148.71 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3