[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

• ChemBase ID: 191534
• Molecular Formular: C29H31NO12
• Molecular Mass: 585.55594
• Monoisotopic Mass: 585.18462544
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@@H]1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1ccc(OC(=O)C)cc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](NC(=O)c2ccc(cc2)OC(=O)C)[C@@H](OC(=O)Cc2ccccc2)O[C@@H]([C@H]1OC(=O)C)COC(=O)C
• InChI: InChI=1S/C29H31NO12/c1-16(31)37-15-23-26(39-18(3)33)27(40-19(4)34)25(29(41-23)42-24(35)14-20-8-6-5-7-9-20)30-28(36)21-10-12-22(13-11-21)38-17(2)32/h5-13,23,25-27,29H,14-15H2,1-4H3,(H,30,36)/t23-,25-,26-,27-,29-/m1/s1
• InChIKey: UKPWCZKLSZPHDA-STNJJRRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-[4-(acetyloxy)benzamido]-6-[(2-phenylacetyl)oxy]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164247444
• PubChem CID: 16397678

CALCULATED PROPERTIES

• Acid pKa: 14.8125725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8397021
• LogD (pH = 7.4): 1.8397025
• Log P: 1.8397025
• Molar Refractivity: 140.1555 cm^3
• Polarizability: 56.214855 Å^3
• Polar Surface Area: 169.83 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds