[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-{[(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-2-yl]methyl acetate

• ChemBase ID: 190237
• Molecular Formular: C26H39NO14
• Molecular Mass: 589.58616
• Monoisotopic Mass: 589.23705493
• 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)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(O3)(C)C
• Canonical SMILES: CC(=O)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]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C26H39NO14/c1-11(28)27-17-20(35-14(4)31)18(34-13(3)30)15(9-32-12(2)29)36-23(17)33-10-16-19-21(39-25(5,6)38-19)22-24(37-16)41-26(7,8)40-22/h15-24H,9-10H2,1-8H3,(H,27,28)/t15-,16-,17-,18-,19+,20-,21+,22-,23-,24-/m1/s1
• InChIKey: ZHWYCFFIYYYDMI-KJZBTVIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-{[(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-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-5-acetamido-6-{[(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-2-yl]methyl acetate

Database IDs

• PubChem SID: 164246147
• PubChem CID: 11103896

CALCULATED PROPERTIES

• Acid pKa: 12.100855
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): -0.2631849
• LogD (pH = 7.4): -0.26319227
• Log P: -0.2631846
• Molar Refractivity: 131.3065 cm^3
• Polarizability: 54.502777 Å^3
• Polar Surface Area: 172.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds