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

• ChemBase ID: 190316
• Molecular Formular: C20H35NO11
• Molecular Mass: 465.492
• Monoisotopic Mass: 465.22101095
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC)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: CCCO[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/C20H35NO11/c1-5-6-27-16-15(30-19-17(16)31-20(3,4)32-19)10(24)8-28-18-12(21-9(2)23)14(26)13(25)11(7-22)29-18/h10-19,22,24-26H,5-8H2,1-4H3,(H,21,23)/t10?,11-,12-,13-,14-,15-,16+,17-,18-,19-/m1/s1
• InChIKey: JNMPSQHYACAHGC-ATOFUCCFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246226
• PubChem CID: 16397492

CALCULATED PROPERTIES

• Acid pKa: 12.004013
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -1.766529
• LogD (pH = 7.4): -1.7665384
• Log P: -1.7665286
• Molar Refractivity: 105.6688 cm^3
• Polarizability: 43.564037 Å^3
• Polar Surface Area: 165.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds