2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 181095
• Molecular Formular: C20H32N2O10
• Molecular Mass: 460.47548
• Monoisotopic Mass: 460.20569523
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Nc1c(NC2C(C(C(C(O2)CO)O)O)O)cc(c(c1)C)C
• Canonical SMILES: OCC1OC(Nc2cc(C)c(cc2NC2OC(CO)C(C(C2O)O)O)C)C(C(C1O)O)O
• InChI: InChI=1S/C20H32N2O10/c1-7-3-9(21-19-17(29)15(27)13(25)11(5-23)31-19)10(4-8(7)2)22-20-18(30)16(28)14(26)12(6-24)32-20/h3-4,11-30H,5-6H2,1-2H3
• InChIKey: RXENGDXYNHUWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-[(4,5-dimethyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164237005
• PubChem CID: 3742385

CALCULATED PROPERTIES

• Acid pKa: 12.064534
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -2.8822796
• LogD (pH = 7.4): -2.8822882
• Log P: -2.8822794
• Molar Refractivity: 111.8522 cm^3
• Polarizability: 43.408875 Å^3
• Polar Surface Area: 204.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds