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

• ChemBase ID: 220371
• Molecular Formular: C31H37N3O9S
• Molecular Mass: 627.70518
• Monoisotopic Mass: 627.22505078
• SMILES: c1(nc2c(n1CCCOc1ccc(cc1)C)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(n2CCCOc2ccc(cc2)C)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C31H37N3O9S/c1-18-11-13-23(14-12-18)39-16-8-15-34-25-10-7-6-9-24(25)33-31(34)44-30-27(32-19(2)35)29(42-22(5)38)28(41-21(4)37)26(43-30)17-40-20(3)36/h6-7,9-14,26-30H,8,15-17H2,1-5H3,(H,32,35)/t26-,27-,28-,29-,30+/m1/s1
• InChIKey: YTNHQTQZPXDSME-WYQCABFXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276281
• PubChem CID: 17572188

CALCULATED PROPERTIES

• Acid pKa: 12.607082
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.2374222
• LogD (pH = 7.4): 3.2463012
• Log P: 3.246418
• Molar Refractivity: 159.0151 cm^3
• Polarizability: 64.508354 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