[(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-[(4-oxo-2-phenyl-3,4-dihydroquinazolin-3-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 190139
• Molecular Formular: C28H28N2O11
• Molecular Mass: 568.52872
• Monoisotopic Mass: 568.16930973
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccccc1)OC1[C@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(On2c(nc3c(c2=O)cccc3)c2ccccc2)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H28N2O11/c1-15(31)36-14-22-23(37-16(2)32)24(38-17(3)33)25(39-18(4)34)28(40-22)41-30-26(19-10-6-5-7-11-19)29-21-13-9-8-12-20(21)27(30)35/h5-13,22-25,28H,14H2,1-4H3/t22-,23-,24+,25-,28?/m0/s1
• InChIKey: KWJKVIYKVIMPRC-NKIPBGGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-[(4-oxo-2-phenyl-3,4-dihydroquinazolin-3-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-[(4-oxo-2-phenylquinazolin-3-yl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164246049
• PubChem CID: 16397441

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 2.3529265
• LogD (pH = 7.4): 2.3529334
• Log P: 2.3529334
• Molar Refractivity: 138.5754 cm^3
• Polarizability: 54.283077 Å^3
• Polar Surface Area: 156.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds