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

• ChemBase ID: 184624
• Molecular Formular: C17H33NO6
• Molecular Mass: 347.44702
• Monoisotopic Mass: 347.23078778
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCCCCCCCCC)CO)O)O)NC(=O)C
• Canonical SMILES: CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C17H33NO6/c1-3-4-5-6-7-8-9-10-23-17-14(18-12(2)20)16(22)15(21)13(11-19)24-17/h13-17,19,21-22H,3-11H2,1-2H3,(H,18,20)/t13-,14-,15-,16-,17-/m1/s1
• InChIKey: CTRCWYGGVOETGG-WRQOLXDDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240534
• PubChem CID: 16396032

CALCULATED PROPERTIES

• Acid pKa: 12.434326
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.96929413
• LogD (pH = 7.4): 0.96929073
• Log P: 0.9692944
• Molar Refractivity: 88.6545 cm^3
• Polarizability: 35.83974 Å^3
• Polar Surface Area: 108.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds