N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamide

• ChemBase ID: 193701
• Molecular Formular: C22H30N2O8
• Molecular Mass: 450.4822
• Monoisotopic Mass: 450.20021593
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)CO)O)O
• Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)CCCCCCN1C(=O)c2c(C1=O)cccc2)O)O
• InChI: InChI=1S/C22H30N2O8/c1-31-22-17(19(28)18(27)15(12-25)32-22)23-16(26)10-4-2-3-7-11-24-20(29)13-8-5-6-9-14(13)21(24)30/h5-6,8-9,15,17-19,22,25,27-28H,2-4,7,10-12H2,1H3,(H,23,26)/t15-,17-,18-,19-,22+/m1/s1
• InChIKey: JLMQGRZNIKTZNN-HPKPQTJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-7-(1,3-dioxoisoindol-2-yl)heptanamide

Database IDs

• PubChem SID: 164249611
• PubChem CID: 16398168

CALCULATED PROPERTIES

• Acid pKa: 12.111406
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.09964107
• LogD (pH = 7.4): -0.09964749
• Log P: -0.09963985
• Molar Refractivity: 112.6857 cm^3
• Polarizability: 43.809834 Å^3
• Polar Surface Area: 145.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds