[(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(1,3-thiazol-4-yl)acetyl]phenoxy}oxan-2-yl]methyl acetate

• ChemBase ID: 181597
• Molecular Formular: C25H27NO12S
• Molecular Mass: 565.54638
• Monoisotopic Mass: 565.12539631
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H](O[C@@H]1Oc1cc(c(C(=O)Cc2ncsc2)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](Oc2ccc(c(c2)O)C(=O)Cc2cscn2)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H27NO12S/c1-12(27)33-9-21-22(34-13(2)28)23(35-14(3)29)24(36-15(4)30)25(38-21)37-17-5-6-18(20(32)8-17)19(31)7-16-10-39-11-26-16/h5-6,8,10-11,21-25,32H,7,9H2,1-4H3/t21-,22-,23+,24-,25-/m0/s1
• InChIKey: WAEKSZJQJUDRCQ-GIDFYXQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(1,3-thiazol-4-yl)acetyl]phenoxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(1,3-thiazol-4-yl)acetyl]phenoxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164237507
• PubChem CID: 16395241

CALCULATED PROPERTIES

• Acid pKa: 9.757161
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.9491318
• LogD (pH = 7.4): 1.9472764
• Log P: 1.9491792
• Molar Refractivity: 128.7313 cm^3
• Polarizability: 51.895374 Å^3
• Polar Surface Area: 173.85 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds