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

• ChemBase ID: 183204
• Molecular Formular: C26H29NO12S
• Molecular Mass: 579.57296
• Monoisotopic Mass: 579.14104637
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1cc(c(C(=O)Cc2nc(sc2)C)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)Cc2csc(n2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H29NO12S/c1-12-27-17(11-40-12)8-20(32)19-7-6-18(9-21(19)33)38-26-25(37-16(5)31)24(36-15(4)30)23(35-14(3)29)22(39-26)10-34-13(2)28/h6-7,9,11,22-26,33H,8,10H2,1-5H3/t22-,23-,24+,25-,26-/m1/s1
• InChIKey: DHEYTJVPOXJDMJ-WSGIOKLISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239114
• PubChem CID: 16395640

CALCULATED PROPERTIES

• Acid pKa: 9.862218
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.072082
• LogD (pH = 7.4): 2.0707376
• Log P: 2.072244
• Molar Refractivity: 133.172 cm^3
• Polarizability: 53.637028 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