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

• ChemBase ID: 219478
• Molecular Formular: C30H35N3O9S
• Molecular Mass: 613.6786
• Monoisotopic Mass: 613.20940072
• SMILES: c1(nc2c(n1CCCOc1ccccc1)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(n2CCCOc2ccccc2)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C30H35N3O9S/c1-18(34)31-26-28(41-21(4)37)27(40-20(3)36)25(17-39-19(2)35)42-29(26)43-30-32-23-13-8-9-14-24(23)33(30)15-10-16-38-22-11-6-5-7-12-22/h5-9,11-14,25-29H,10,15-17H2,1-4H3,(H,31,34)/t25-,26-,27-,28-,29+/m1/s1
• InChIKey: ZYWSZCZOSWRDMM-JPHCZMGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275388
• PubChem CID: 16409385

CALCULATED PROPERTIES

• Acid pKa: 12.601968
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.724001
• LogD (pH = 7.4): 2.7328796
• Log P: 2.7329967
• Molar Refractivity: 153.9739 cm^3
• Polarizability: 62.74958 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