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

• ChemBase ID: 193908
• Molecular Formular: C20H24BrNO9
• Molecular Mass: 502.30986
• Monoisotopic Mass: 501.06344335
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1ccc(Br)cc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2)Br)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C20H24BrNO9/c1-10(23)22-17-19(29-13(4)26)18(28-12(3)25)16(9-27-11(2)24)31-20(17)30-15-7-5-14(21)6-8-15/h5-8,16-20H,9H2,1-4H3,(H,22,23)/t16-,17-,18-,19-,20-/m1/s1
• InChIKey: QBFVABHSGIIDPA-LASHMREHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249818
• PubChem CID: 15699417

CALCULATED PROPERTIES

• Acid pKa: 11.583772
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2057055
• LogD (pH = 7.4): 1.2056808
• Log P: 1.2057061
• Molar Refractivity: 106.3619 cm^3
• Polarizability: 43.40645 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds