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

• ChemBase ID: 219979
• Molecular Formular: C28H30ClN3O8S
• Molecular Mass: 604.0711
• Monoisotopic Mass: 603.14421362
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccc(Cl)cc1)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(n2Cc2ccc(cc2)Cl)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H30ClN3O8S/c1-15(33)30-24-26(39-18(4)36)25(38-17(3)35)23(14-37-16(2)34)40-27(24)41-28-31-21-7-5-6-8-22(21)32(28)13-19-9-11-20(29)12-10-19/h5-12,23-27H,13-14H2,1-4H3,(H,30,33)/t23-,24-,25-,26-,27+/m1/s1
• InChIKey: QLRNPLXNBHUTBN-ACFIUOAZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275889
• PubChem CID: 17571845

CALCULATED PROPERTIES

• Acid pKa: 12.625821
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3492072
• LogD (pH = 7.4): 3.3573973
• Log P: 3.357505
• Molar Refractivity: 147.9737 cm^3
• Polarizability: 60.279873 Å^3
• Polar Surface Area: 135.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds