[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(dodecyloxy)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 185570
• Molecular Formular: C26H45NO9
• Molecular Mass: 515.6368
• Monoisotopic Mass: 515.30943203
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCCCCCCCCCC)NC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCO[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/C26H45NO9/c1-6-7-8-9-10-11-12-13-14-15-16-32-26-23(27-18(2)28)25(35-21(5)31)24(34-20(4)30)22(36-26)17-33-19(3)29/h22-26H,6-17H2,1-5H3,(H,27,28)/t22-,23-,24-,25-,26-/m1/s1
• InChIKey: PIEYYMFAQMSYFF-ZFXZZAOISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241480
• PubChem CID: 16396339

CALCULATED PROPERTIES

• Acid pKa: 12.426067
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6263764
• LogD (pH = 7.4): 3.626373
• Log P: 3.6263766
• Molar Refractivity: 129.912 cm^3
• Polarizability: 52.885605 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds