(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-3-acetamido-5-hydroxyoxan-4-yl benzoate

• ChemBase ID: 190238
• Molecular Formular: C36H44N2O15
• Molecular Mass: 744.73896
• Monoisotopic Mass: 744.27416872
• SMILES: [C@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OCc1ccccc1)NC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@@H]([C@H]([C@H]2O)OC(=O)c2ccccc2)NC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C36H44N2O15/c1-19(39)37-28-32(53-34(45)25-14-10-7-11-15-25)30(44)26(51-35(28)47-16-24-12-8-6-9-13-24)17-48-36-29(38-20(2)40)33(50-23(5)43)31(49-22(4)42)27(52-36)18-46-21(3)41/h6-15,26-33,35-36,44H,16-18H2,1-5H3,(H,37,39)(H,38,40)/t26-,27-,28-,29-,30+,31-,32-,33-,35+,36-/m1/s1
• InChIKey: FXOSSOFHLQKKSA-VLEVWNCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6R)-2-(benzyloxy)-6-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-3-acetamido-5-hydroxyoxan-4-yl benzoate
• IUPAC Traditional name: (2S,3R,4R,5R,6R)-2-(benzyloxy)-6-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-3-acetamido-5-hydroxyoxan-4-yl benzoate

Database IDs

• PubChem SID: 164246148
• PubChem CID: 16397469

CALCULATED PROPERTIES

• Acid pKa: 11.803928
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): 0.90682983
• LogD (pH = 7.4): 0.9068152
• Log P: 0.90683043
• Molar Refractivity: 177.1796 cm^3
• Polarizability: 71.8007 Å^3
• Polar Surface Area: 220.55 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds