[(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 219274
• Molecular Formular: C29H32ClN3O9S
• Molecular Mass: 634.09708
• Monoisotopic Mass: 633.1547783
• SMILES: c1(nc2c(n1CCOc1ccc(Cl)cc1)cccc2)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2nc3c(n2CCOc2ccc(cc2)Cl)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H32ClN3O9S/c1-16(34)31-25-27(41-19(4)37)26(40-18(3)36)24(15-39-17(2)35)42-28(25)43-29-32-22-7-5-6-8-23(22)33(29)13-14-38-21-11-9-20(30)10-12-21/h5-12,24-28H,13-15H2,1-4H3,(H,31,34)/t24-,25-,26-,27-,28+/m1/s1
• InChIKey: NIFBSCADEREJRG-FXGKLIOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-({1-[2-(4-chlorophenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}sulfanyl)-5-acetamidooxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-3,4-bis(acetyloxy)-6-({1-[2-(4-chlorophenoxy)ethyl]-1,3-benzodiazol-2-yl}sulfanyl)-5-acetamidooxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164275184
• PubChem CID: 16409187

CALCULATED PROPERTIES

• Acid pKa: 12.5114155
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2684102
• LogD (pH = 7.4): 3.2769682
• Log P: 3.2770815
• Molar Refractivity: 153.9133 cm^3
• Polarizability: 62.822506 Å^3
• Polar Surface Area: 144.28 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds