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

• ChemBase ID: 219227
• Molecular Formular: C26H35N3O8S
• Molecular Mass: 549.6364
• Monoisotopic Mass: 549.2144861
• SMILES: c1(nc2c(n1CCCCC)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: CCCCCn1c(S[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2NC(=O)C)OC(=O)C)OC(=O)C)nc2c1cccc2
• InChI: InChI=1S/C26H35N3O8S/c1-6-7-10-13-29-20-12-9-8-11-19(20)28-26(29)38-25-22(27-15(2)30)24(36-18(5)33)23(35-17(4)32)21(37-25)14-34-16(3)31/h8-9,11-12,21-25H,6-7,10,13-14H2,1-5H3,(H,27,30)/t21-,22-,23-,24-,25+/m1/s1
• InChIKey: JMXRWUUMWFWGPS-JYSSUKAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275137
• PubChem CID: 16409141

CALCULATED PROPERTIES

• Acid pKa: 12.7081175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7884471
• LogD (pH = 7.4): 2.7973382
• Log P: 2.7974548
• Molar Refractivity: 137.0309 cm^3
• Polarizability: 56.166832 Å^3
• Polar Surface Area: 135.05 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds