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

• ChemBase ID: 183401
• Molecular Formular: C28H31NO12
• Molecular Mass: 573.54524
• Monoisotopic Mass: 573.18462544
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)COc1cc(c(C(=O)Cc2ncccc2)cc1)O)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](COc2ccc(c(c2)O)C(=O)Cc2ccccn2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H31NO12/c1-15(30)36-13-24-26(38-16(2)31)28(40-18(4)33)27(39-17(3)32)25(41-24)14-37-20-8-9-21(23(35)12-20)22(34)11-19-7-5-6-10-29-19/h5-10,12,24-28,35H,11,13-14H2,1-4H3/t24-,25+,26-,27+,28+/m1/s1
• InChIKey: SMYUXOHXTSVMRU-VFHRMQJUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239311
• PubChem CID: 16395700

CALCULATED PROPERTIES

• Acid pKa: 10.006258
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 1.7774217
• LogD (pH = 7.4): 1.805061
• Log P: 1.806603
• Molar Refractivity: 136.2986 cm^3
• Polarizability: 54.92486 Å^3
• Polar Surface Area: 173.85 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds