N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide

• ChemBase ID: 190620
• Molecular Formular: C20H33NO11
• Molecular Mass: 463.47612
• Monoisotopic Mass: 463.20536088
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)OC(O3)(C)C
• Canonical SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]3[C@H]2OC(O3)(C)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C20H33NO11/c1-8(23)21-11-13(25)12(24)9(6-22)27-17(11)26-7-10-14-15(30-19(2,3)29-14)16-18(28-10)32-20(4,5)31-16/h9-18,22,24-25H,6-7H2,1-5H3,(H,21,23)/t9-,10-,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1
• InChIKey: GADCWSZSMWEGDO-RESKGDFSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methoxy}oxan-3-yl]acetamide

Database IDs

• PubChem SID: 164246530
• PubChem CID: 16397571

CALCULATED PROPERTIES

• Acid pKa: 12.071409
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -1.5865612
• LogD (pH = 7.4): -1.5865692
• Log P: -1.5865608
• Molar Refractivity: 103.852 cm^3
• Polarizability: 42.931202 Å^3
• Polar Surface Area: 154.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds