(2S,3S,4S,5R,6S)-6-({2-[2-amino-3-(4-bromobenzoyl)phenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase ID: 175272
• Molecular Formular: C63H75BrN4O34
• Molecular Mass: 1512.18
• Monoisotopic Mass: 1510.3446075
• SMILES: c1c(c(c(cc1)CC(=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)N)C(=O)c1ccc(cc1)Br.c1(ccc(cc1)[N+](=O)[O-])O[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)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)O)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cccc(c1N)CC(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O.CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2O[C@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C42H55N3O25.C21H20BrNO9/c1-17(46)43-31-36(70-42-39(65-25(9)54)38(64-24(8)53)35(62-22(6)51)30(69-42)16-59-20(4)49)33(55)28(67-41(31)66-27-12-10-26(11-13-27)45(56)57)14-60-40-32(44-18(2)47)37(63-23(7)52)34(61-21(5)50)29(68-40)15-58-19(3)48;22-11-6-4-9(5-7-11)15(25)12-3-1-2-10(14(12)23)8-13(24)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h10-13,28-42,55H,14-16H2,1-9H3,(H,43,46)(H,44,47);1-7,16-19,21,26-28H,8,23H2,(H,29,30)/t28-,29-,30-,31-,32-,33+,34-,35+,36-,37-,38+,39-,40-,41+,42+;16-,17-,18+,19-,21+/m10/s1
• InChIKey: RITNNHURCSRPIV-VCSUBHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-({2-[2-amino-3-(4-bromobenzoyl)phenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: (2S,3S,4S,5R,6S)-6-({2-[2-amino-3-(4-bromobenzoyl)phenyl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-2-({[(2R,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}methyl)-5-acetamido-3-hydroxy-6-(4-nitrophenoxy)oxan-4-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: p-Nitrophenyl 2-Acetamido-6-O-(2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-β-D-glucopyranosyl)-2-deoxy-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside

Database IDs

• PubChem SID: 164231182
• PubChem CID: 71751067

CALCULATED PROPERTIES

• Acid pKa: 11.517987
• H Acceptors: 18
• H Donor: 3
• LogD (pH = 5.5): -1.6882681
• LogD (pH = 7.4): -1.6882967
• Log P: -1.6882672
• Molar Refractivity: 218.5977 cm^3
• Polarizability: 89.769485 Å^3
• Polar Surface Area: 363.73 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid