(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-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: 304190
• Molecular Formular: C40H75NO9
• Molecular Mass: 714.0248
• Monoisotopic Mass: 713.54418299
• 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)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H](C(=O)N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
• InChIKey: HOMYIYLRRDTKAA-HIMJKWBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114297-20-0

CALCULATED PROPERTIES

• Acid pKa: 12.058321
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): 7.8615317
• LogD (pH = 7.4): 7.8615227
• Log P: 7.8615317
• Molar Refractivity: 200.7978 cm^3
• Polarizability: 79.50804 Å^3
• Polar Surface Area: 168.94 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 95.0