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

• ChemBase ID: 184570
• Molecular Formular: C28H29NO12S
• Molecular Mass: 603.59436
• Monoisotopic Mass: 603.14104637
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OC1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2
• Canonical SMILES: CC(=O)OC[C@H]1OC(Oc2ccc3c(c2)oc(c(c3=O)c2csc(n2)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29NO12S/c1-12-23(20-11-42-13(2)29-20)24(34)19-8-7-18(9-21(19)36-12)40-28-27(39-17(6)33)26(38-16(5)32)25(37-15(4)31)22(41-28)10-35-14(3)30/h7-9,11,22,25-28H,10H2,1-6H3/t22-,25-,26+,27-,28?/m1/s1
• InChIKey: MPYSQDHQADOJMQ-UPWJCTTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240480
• PubChem CID: 16396013

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.9002144
• LogD (pH = 7.4): 1.900217
• Log P: 1.9002172
• Molar Refractivity: 141.5677 cm^3
• Polarizability: 56.452103 Å^3
• Polar Surface Area: 162.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds