N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 185237
• Molecular Formular: C34H67NO6
• Molecular Mass: 585.89888
• Monoisotopic Mass: 585.49683887
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCC(CCCCCCCCCCCC)CCCCCCCCCCCC)CO)O)O)NC(=O)C
• Canonical SMILES: CCCCCCCCCCCCC(CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CCCCCCCCCCCC
• InChI: InChI=1S/C34H67NO6/c1-4-6-8-10-12-14-16-18-20-22-24-29(25-23-21-19-17-15-13-11-9-7-5-2)27-40-34-31(35-28(3)37)33(39)32(38)30(26-36)41-34/h29-34,36,38-39H,4-27H2,1-3H3,(H,35,37)/t30-,31-,32-,33-,34-/m1/s1
• InChIKey: TYTPMCKKAHEBIO-SLXQPGMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164241147
• PubChem CID: 11836809

CALCULATED PROPERTIES

• Acid pKa: 12.494398
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 8.447366
• LogD (pH = 7.4): 8.447363
• Log P: 8.447366
• Molar Refractivity: 166.7421 cm^3
• Polarizability: 67.07038 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds