[(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5-acetamido-5-hydroxy-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate

• ChemBase ID: 810523
• Molecular Formular: C21H25N3O11
• Molecular Mass: 495.4367
• Monoisotopic Mass: 495.14890864
• SMILES: N(C(=O)ON=C1O[C@H](COC(=O)C)[C@H]([C@@H]([C@]1(O)NC(=O)C)OC(=O)C)OC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)OC[C@H]1OC(=NOC(=O)Nc2ccccc2)[C@@]([C@H]([C@@H]1OC(=O)C)OC(=O)C)(O)NC(=O)C
• InChI: InChI=1S/C21H25N3O11/c1-11(25)23-21(30)18(33-14(4)28)17(32-13(3)27)16(10-31-12(2)26)34-19(21)24-35-20(29)22-15-8-6-5-7-9-15/h5-9,16-18,30H,10H2,1-4H3,(H,22,29)(H,23,25)/t16-,17-,18+,21-/m1/s1
• InChIKey: KIORLRQQPZOCAT-DCXXXQMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5-acetamido-5-hydroxy-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,4-bis(acetyloxy)-5-acetamido-5-hydroxy-6-{[(phenylcarbamoyl)oxy]imino}oxan-2-yl]methyl acetate
• Synonyms: O-(2-ACETAMIDO-3,4,6-TRI-O-ACETYL-D-GLUCOPYRANOSYLIDENE)AMINO N-PHENYL CARBAMATE

Database IDs

• CAS Number: 132063-04-8

CALCULATED PROPERTIES

• Acid pKa: 10.313117
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 0.2795716
• LogD (pH = 7.4): 0.2790633
• Log P: 0.2795781
• Molar Refractivity: 113.2509 cm^3
• Polarizability: 45.03638 Å^3
• Polar Surface Area: 188.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%