[(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase ID: 158911
• Molecular Formular: C36H42N2O18
• Molecular Mass: 790.72128
• Monoisotopic Mass: 790.24326251
• SMILES: c1(ccc(cc1)[N+](=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]2[C@H](O1)COC(O2)c1ccc(cc1)OC)NC(=O)C
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@H](O1)[C@H](O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]([C@H](O2)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C
• InChI: InChI=1S/C36H42N2O18/c1-17(39)37-28-31(56-36-33(51-21(5)43)32(50-20(4)42)30(49-19(3)41)26(54-36)15-47-18(2)40)29-27(16-48-34(55-29)22-7-11-24(46-6)12-8-22)53-35(28)52-25-13-9-23(10-14-25)38(44)45/h7-14,26-36H,15-16H2,1-6H3,(H,37,39)/t26-,27-,28-,29+,30+,31-,32+,33-,34?,35+,36+/m1/s1
• InChIKey: KPWDKWQHZWJURT-IZURHRLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aR)-7-acetamido-2-(4-methoxyphenyl)-6-(4-nitrophenoxy)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• Synonyms: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4,6-O-[(4-methoxyphenyl)methylene]-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside; 2-Acetamido-2-deoxy-4,6-O-(4-methoxybenzylidene)-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-4-nitrophenyl-α-D-galactopyranoside

Database IDs

• CAS Number: 59837-11-5
• PubChem SID: 162253046
• PubChem CID: 71312736

CALCULATED PROPERTIES

• Acid pKa: 11.707562
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): 2.0546348
• LogD (pH = 7.4): 2.0546165
• Log P: 2.0546353
• Molar Refractivity: 180.9754 cm^3
• Polarizability: 73.36248 Å^3
• Polar Surface Area: 244.73 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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