[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(2-dodecyltetradecyl)oxy]-5-acetamidooxan-2-yl]methyl acetate

• ChemBase ID: 183461
• Molecular Formular: C40H73NO9
• Molecular Mass: 712.00892
• Monoisotopic Mass: 711.52853292
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OCC(CCCCCCCCCCCC)CCCCCCCCCCCC)NC(=O)C)OC(=O)C
• Canonical SMILES: CCCCCCCCCCCCC(CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)CCCCCCCCCCCC
• InChI: InChI=1S/C40H73NO9/c1-7-9-11-13-15-17-19-21-23-25-27-35(28-26-24-22-20-18-16-14-12-10-8-2)29-47-40-37(41-31(3)42)39(49-34(6)45)38(48-33(5)44)36(50-40)30-46-32(4)43/h35-40H,7-30H2,1-6H3,(H,41,42)/t36-,37-,38-,39-,40-/m1/s1
• InChIKey: QVWUTEYXUYBGKO-WKHSNOJSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239371
• PubChem CID: 16395713

CALCULATED PROPERTIES

• Acid pKa: 12.521095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 9.770741
• LogD (pH = 7.4): 9.77074
• Log P: 9.770742
• Molar Refractivity: 194.1966 cm^3
• Polarizability: 78.575645 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds