3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase ID: 192569
• Molecular Formular: C28H36N2O10
• Molecular Mass: 560.59284
• Monoisotopic Mass: 560.23699536
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(C/N=C/c1ccccc1)O)CO)C/N=C/c1ccccc1)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)C/N=C/c1ccccc1)OC(C/N=C/c1ccccc1)O
• InChI: InChI=1S/C28H36N2O10/c1-18(33)37-27-25(35)23(17-32)40-28(26(27)36)39-21(14-29-12-19-8-4-2-5-9-19)22(16-31)38-24(34)15-30-13-20-10-6-3-7-11-20/h2-13,21-28,31-32,34-36H,14-17H2,1H3/b29-12+,30-13+
• InChIKey: SAJBTPYMRMLKDV-GTBNVNCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC Traditional name: 3,5-dihydroxy-2-[(4-hydroxy-3-{1-hydroxy-2-[(E)-(phenylmethylidene)amino]ethoxy}-1-[(E)-(phenylmethylidene)amino]butan-2-yl)oxy]-6-(hydroxymethyl)oxan-4-yl acetate

Database IDs

• PubChem SID: 164248479
• PubChem CID: 3807508

CALCULATED PROPERTIES

• Acid pKa: 11.6852255
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.1176296
• LogD (pH = 7.4): 0.6598929
• Log P: 0.67106694
• Molar Refractivity: 142.7858 cm^3
• Polarizability: 56.15949 Å^3
• Polar Surface Area: 179.86 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Polymer
• Classification: Rare Derivatives of Natural Compounds