[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 184590
• Molecular Formular: C27H27NO12S
• Molecular Mass: 589.56778
• Monoisotopic Mass: 589.12539631
• SMILES: c1(c(=O)c2c(oc1C)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2)c1ncsc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(c(c3=O)c2cscn2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H27NO12S/c1-12-22(19-10-41-11-28-19)23(33)18-7-6-17(8-20(18)35-12)39-27-26(38-16(5)32)25(37-15(4)31)24(36-14(3)30)21(40-27)9-34-13(2)29/h6-8,10-11,21,24-27H,9H2,1-5H3/t21-,24-,25+,26-,27-/m1/s1
• InChIKey: QLPBVUOEXHYSIY-BYBMWWPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[2-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164240500
• PubChem CID: 16396022

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.7771521
• LogD (pH = 7.4): 1.7771524
• Log P: 1.7771524
• Molar Refractivity: 137.127 cm^3
• Polarizability: 54.708347 Å^3
• Polar Surface Area: 162.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds