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

• ChemBase ID: 188377
• Molecular Formular: C35H53NO10
• Molecular Mass: 647.79602
• Monoisotopic Mass: 647.3669469
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1OC(=O)Cc1ccccc1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)CCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCC(=O)N[C@H]1C(OC(=O)Cc2ccccc2)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
• InChI: InChI=1S/C35H53NO10/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-30(40)36-32-34(44-27(4)39)33(43-26(3)38)29(24-42-25(2)37)45-35(32)46-31(41)23-28-20-17-16-18-21-28/h16-18,20-21,29,32-35H,5-15,19,22-24H2,1-4H3,(H,36,40)/t29-,32-,33-,34-,35?/m1/s1
• InChIKey: FFEGNNNGNHNNQF-JHXWWBBRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244287
• PubChem CID: 16397064

CALCULATED PROPERTIES

• Acid pKa: 12.440011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.4136257
• LogD (pH = 7.4): 6.4136233
• Log P: 6.4136267
• Molar Refractivity: 168.1915 cm^3
• Polarizability: 68.030785 Å^3
• Polar Surface Area: 143.53 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds