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

• ChemBase ID: 192022
• Molecular Formular: C28H36N2O12
• Molecular Mass: 592.59164
• Monoisotopic Mass: 592.2268246
• SMILES: C1(C(C(OC(C1O)CO)OC(C(OC(/C=N/Cc1c(O)cccc1)O)CO)/C=N\Cc1c(O)cccc1)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)/C=N\Cc1ccccc1O)OC(/C=N/Cc1ccccc1O)O
• InChI: InChI=1S/C28H36N2O12/c1-16(33)39-27-25(37)23(15-32)42-28(26(27)38)41-21(12-29-10-17-6-2-4-8-19(17)34)22(14-31)40-24(36)13-30-11-18-7-3-5-9-20(18)35/h2-9,12-13,21-28,31-32,34-38H,10-11,14-15H2,1H3/b29-12-,30-13+
• InChIKey: QUQWOLKYNCZYGQ-UQTTYRPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247932
• PubChem CID: 3806330

CALCULATED PROPERTIES

• Acid pKa: 8.858443
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -0.79787815
• LogD (pH = 7.4): -0.66622055
• Log P: -0.6491563
• Molar Refractivity: 145.1888 cm^3
• Polarizability: 57.47854 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