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

• ChemBase ID: 182040
• Molecular Formular: C21H26BrNO9
• Molecular Mass: 516.33644
• Monoisotopic Mass: 515.07909342
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCc1cc(Br)ccc1)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OCc2cccc(c2)Br)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C21H26BrNO9/c1-11(24)23-18-20(31-14(4)27)19(30-13(3)26)17(10-28-12(2)25)32-21(18)29-9-15-6-5-7-16(22)8-15/h5-8,17-21H,9-10H2,1-4H3,(H,23,24)/t17-,18-,19-,20-,21-/m1/s1
• InChIKey: BAWKASVQYQUJCP-PFAUGDHASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237950
• PubChem CID: 16395342

CALCULATED PROPERTIES

• Acid pKa: 11.708009
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2391536
• LogD (pH = 7.4): 1.2391351
• Log P: 1.2391541
• Molar Refractivity: 111.4658 cm^3
• Polarizability: 45.226154 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds