(15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

• ChemBase ID: 131711
• Molecular Formular: C48H91NO8
• Molecular Mass: 810.23804
• Monoisotopic Mass: 809.67446888
• SMILES: CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC)COC1OC(CO)C(C(C1O)O)O)O
• InChI: InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17+,37-35+
• InChIKey: WBOZIXHPUPAOIA-YOPMPTLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
• IUPAC Traditional name: (15E)-N-[(4E)-3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide
• Synonyms: N-(cis-15-Tetracosenoyl)cerebroside; N-Nervonoyl cerebroside semisynthetic from bovine brain cerebrosides

Database IDs

• CAS Number: 17283-91-9
• MDL Number: MFCD01090949
• PubChem SID: 162225988
• PubChem CID: 6387064

CALCULATED PROPERTIES

• Acid pKa: 12.181224
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 12.289145
• LogD (pH = 7.4): 12.28914
• Log P: 12.289147
• Molar Refractivity: 236.1136 cm^3
• Polarizability: 93.611336 Å^3
• Polar Surface Area: 148.71 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3