(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide

• ChemBase ID: 304818
• Molecular Formular: C41H77NO9
• Molecular Mass: 728.05138
• Monoisotopic Mass: 727.55983305
• SMILES: C(=O)([C@@H](CCCCCCCCCCCCCC)O)N[C@@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C(/CCCCCCCCC)\C)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+/t33-,34+,35+,36+,37+,38-,39+,41+/m0/s1
• InChIKey: YBSQGNFRWZKFMJ-FRJHFHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide
• IUPAC Traditional name: (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadeca-4,8-dien-2-yl]hexadecanamide
• Synonyms: Cerebroside B

Database IDs

• CAS Number: 88642-46-0

CALCULATED PROPERTIES

• Acid pKa: 12.064438
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 8.104893
• LogD (pH = 7.4): 8.104884
• Log P: 8.104893
• Molar Refractivity: 205.0798 cm^3
• Polarizability: 81.34741 Å^3
• Polar Surface Area: 168.94 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder