(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 182409
• Molecular Formular: C20H31NO10
• Molecular Mass: 445.46084
• Monoisotopic Mass: 445.1947962
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H](C(O[C@@H]1CO)Nc1cc(c(cc1)C)C)O)O
• Canonical SMILES: OC[C@H]1OC(Nc2ccc(c(c2)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C20H31NO10/c1-8-3-4-10(5-9(8)2)21-19-16(27)15(26)18(12(7-23)29-19)31-20-17(28)14(25)13(24)11(6-22)30-20/h3-5,11-28H,6-7H2,1-2H3/t11-,12-,13+,14+,15-,16-,17-,18-,19?,20+/m1/s1
• InChIKey: LOIAKBCOUNUOCI-CXGYCDTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R)-6-[(3,4-dimethylphenyl)amino]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164238319
• PubChem CID: 16395437

CALCULATED PROPERTIES

• Acid pKa: 12.010158
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -1.7119312
• LogD (pH = 7.4): -1.7119417
• Log P: -1.7119311
• Molar Refractivity: 106.4096 cm^3
• Polarizability: 42.309044 Å^3
• Polar Surface Area: 181.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds