N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 190460
• Molecular Formular: C19H33NO11
• Molecular Mass: 451.46542
• Monoisotopic Mass: 451.20536088
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC)C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)OC(O2)(C)C
• Canonical SMILES: CCO[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)C(CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
• InChI: InChI=1S/C19H33NO11/c1-5-26-15-14(29-18-16(15)30-19(3,4)31-18)9(23)7-27-17-11(20-8(2)22)13(25)12(24)10(6-21)28-17/h9-18,21,23-25H,5-7H2,1-4H3,(H,20,22)/t9?,10-,11-,12-,13-,14-,15+,16-,17-,18-/m1/s1
• InChIKey: CUGLCHILWZWHBG-BKTATVECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-2-{2-[(3aR,5R,6S,6aR)-6-ethoxy-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164246370
• PubChem CID: 16397531

CALCULATED PROPERTIES

• Acid pKa: 12.004013
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.2890513
• LogD (pH = 7.4): -2.2890608
• Log P: -2.289051
• Molar Refractivity: 101.1448 cm^3
• Polarizability: 41.74986 Å^3
• Polar Surface Area: 165.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds