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

• ChemBase ID: 191695
• Molecular Formular: C36H40N2O12
• Molecular Mass: 692.709
• Monoisotopic Mass: 692.25812473
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(C/N=C/c1c2c(c(cc1)O)cccc2)O)CO)C/N=C/c1c2c(c(cc1)O)cccc2)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)C/N=C/c1ccc(c2c1cccc2)O)OC(C/N=C/c1ccc(c2c1cccc2)O)O
• InChI: InChI=1S/C36H40N2O12/c1-20(41)47-35-33(45)31(19-40)50-36(34(35)46)49-29(16-37-14-21-10-12-27(42)25-8-4-2-6-23(21)25)30(18-39)48-32(44)17-38-15-22-11-13-28(43)26-9-5-3-7-24(22)26/h2-15,29-36,39-40,42-46H,16-19H2,1H3/b37-14+,38-15+
• InChIKey: OLPZZBWHABRAJU-FORRVPSXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247605
• PubChem CID: 16397711

CALCULATED PROPERTIES

• Acid pKa: 8.565369
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): 1.4815252
• LogD (pH = 7.4): 2.0023603
• Log P: 2.0428898
• Molar Refractivity: 179.648 cm^3
• Polarizability: 72.28856 Å^3
• Polar Surface Area: 220.32 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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