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

• ChemBase ID: 189902
• Molecular Formular: C22H39NO11
• Molecular Mass: 493.54516
• Monoisotopic Mass: 493.25231107
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC(C)C)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: OC[C@H]1O[C@@H](OCC([C@H]2O[C@H]3[C@@H]([C@H]2OCCC(C)C)OC(O3)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25)/t12?,13-,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1
• InChIKey: BUGZMDLMIRKFTB-FJLNKSNXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245812
• PubChem CID: 16397385

CALCULATED PROPERTIES

• Acid pKa: 12.004013
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.0349412
• LogD (pH = 7.4): -1.0349506
• Log P: -1.0349408
• Molar Refractivity: 114.8184 cm^3
• Polarizability: 47.198326 Å^3
• Polar Surface Area: 165.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds