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

• ChemBase ID: 186148
• Molecular Formular: C18H29NO9
• Molecular Mass: 403.42416
• Monoisotopic Mass: 403.18423151
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCCCC)NC(=O)C)OC(=O)C
• Canonical SMILES: CCCCO[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/C18H29NO9/c1-6-7-8-24-18-15(19-10(2)20)17(27-13(5)23)16(26-12(4)22)14(28-18)9-25-11(3)21/h14-18H,6-9H2,1-5H3,(H,19,20)/t14-,15-,16-,17-,18-/m1/s1
• InChIKey: NDHDOPGXUSBUJH-DUQPFJRNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242058
• PubChem CID: 11036864

CALCULATED PROPERTIES

• Acid pKa: 12.401146
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.069827065
• LogD (pH = 7.4): 0.069823496
• Log P: 0.06982734
• Molar Refractivity: 93.104 cm^3
• Polarizability: 38.284058 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds