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

• ChemBase ID: 219254
• Molecular Formular: C30H34ClN3O9S
• Molecular Mass: 648.12366
• Monoisotopic Mass: 647.17042836
• SMILES: c1(nc2c(n1CCCOc1c(Cl)cccc1)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(n2CCCOc2ccccc2Cl)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C30H34ClN3O9S/c1-17(35)32-26-28(42-20(4)38)27(41-19(3)37)25(16-40-18(2)36)43-29(26)44-30-33-22-11-6-7-12-23(22)34(30)14-9-15-39-24-13-8-5-10-21(24)31/h5-8,10-13,25-29H,9,14-16H2,1-4H3,(H,32,35)/t25-,26-,27-,28-,29+/m1/s1
• InChIKey: WBAYQUFJSAUADP-JPHCZMGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275164
• PubChem CID: 16409169

CALCULATED PROPERTIES

• Acid pKa: 12.584005
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.3280456
• LogD (pH = 7.4): 3.3369243
• Log P: 3.3370414
• Molar Refractivity: 158.7787 cm^3
• Polarizability: 64.679184 Å^3
• Polar Surface Area: 144.28 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds