[(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-azidooxan-3-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 85152
• Molecular Formular: C26H35N3O17
• Molecular Mass: 661.566
• Monoisotopic Mass: 661.19664668
• SMILES: O1[C@H]([C@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@H]([C@H](OC(=O)C)[C@H](O[C@H]1COC(=O)C)N=[N+]=[N-])OC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H35N3O17/c1-10(30)37-8-17-20(21(40-13(4)33)23(42-15(6)35)25(44-17)28-29-27)46-26-24(43-16(7)36)22(41-14(5)34)19(39-12(3)32)18(45-26)9-38-11(2)31/h17-26H,8-9H2,1-7H3/t17-,18+,19+,20-,21+,22-,23-,24-,25-,26-/m0/s1
• InChIKey: JFCQZWVIHHPJTD-IZSFWOEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-azidooxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-azidooxan-3-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: 1-[3,4-di(acetyloxy)-6-[(acetyloxy)methyl]-5-({3,4,5-tri(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]triaza-1,2-dien-2-ium

Database IDs

• MDL Number: MFCD00275337
• PubChem SID: 162072268
• PubChem CID: 71299505

CALCULATED PROPERTIES

• Acid pKa: 4.498334
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -0.89754087
• LogD (pH = 7.4): -0.9090349
• Log P: -0.79515254
• Molar Refractivity: 138.6897 cm^3
• Polarizability: 57.636086 Å^3
• Polar Surface Area: 241.22 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false