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

• ChemBase ID: 220468
• Molecular Formular: C29H33N3O9S
• Molecular Mass: 599.65202
• Monoisotopic Mass: 599.19375065
• SMILES: c1(nc2c(n1CCOc1ccccc1)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(n2CCOc2ccccc2)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C29H33N3O9S/c1-17(33)30-25-27(40-20(4)36)26(39-19(3)35)24(16-38-18(2)34)41-28(25)42-29-31-22-12-8-9-13-23(22)32(29)14-15-37-21-10-6-5-7-11-21/h5-13,24-28H,14-16H2,1-4H3,(H,30,33)/t24-,25-,26-,27-,28+/m1/s1
• InChIKey: JTNYANXZRVQOMD-FXGKLIOSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276378
• PubChem CID: 17572273

CALCULATED PROPERTIES

• Acid pKa: 12.527335
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6643655
• LogD (pH = 7.4): 2.6729236
• Log P: 2.6730368
• Molar Refractivity: 149.1085 cm^3
• Polarizability: 60.915825 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