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

• ChemBase ID: 188264
• Molecular Formular: C34H35NO11
• Molecular Mass: 633.6418
• Monoisotopic Mass: 633.22101095
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: CC(=O)OC[C@H]1OC(OC(=O)Cc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C34H35NO11/c1-21(36)41-20-28-31(43-22(2)37)32(44-23(3)38)30(34(45-28)46-29(39)18-24-12-6-4-7-13-24)35-33(40)26-16-10-11-17-27(26)42-19-25-14-8-5-9-15-25/h4-17,28,30-32,34H,18-20H2,1-3H3,(H,35,40)/t28-,30-,31-,32-,34?/m1/s1
• InChIKey: GQDHKQKOEGTJLA-LYCXQCDLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244174
• PubChem CID: 16397023

CALCULATED PROPERTIES

• Acid pKa: 14.129793
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7992432
• LogD (pH = 7.4): 3.7992432
• Log P: 3.7992435
• Molar Refractivity: 160.0989 cm^3
• Polarizability: 63.77224 Å^3
• Polar Surface Area: 152.76 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds