[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(nonyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 180574
• Molecular Formular: C23H39NO9
• Molecular Mass: 473.55706
• Monoisotopic Mass: 473.26248183
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCCCCCCC)NC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C23H39NO9/c1-6-7-8-9-10-11-12-13-29-23-20(24-15(2)25)22(32-18(5)28)21(31-17(4)27)19(33-23)14-30-16(3)26/h19-23H,6-14H2,1-5H3,(H,24,25)/t19-,20-,21-,22-,23-/m1/s1
• InChIKey: NNNCCZODQRUEHT-GNJRFXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(nonyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-(nonyloxy)oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164236484
• PubChem CID: 16395008

CALCULATED PROPERTIES

• Acid pKa: 12.426067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2926705
• LogD (pH = 7.4): 2.2926672
• Log P: 2.2926707
• Molar Refractivity: 116.109 cm^3
• Polarizability: 47.399784 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds