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

• ChemBase ID: 174485
• Molecular Formular: C37H39N3O16
• Molecular Mass: 781.71606
• Monoisotopic Mass: 781.23303218
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]2[C@H](O[C@@H]([C@H]1N=[N+]=[N-])Oc1ccc3c(c1)oc(=O)cc3C)CO[C@@H](O2)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: [N-]=[N+]=N[C@@H]1[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)O[C@H]2[C@@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)O[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C37H39N3O16/c1-17-13-28(45)52-25-14-23(11-12-24(17)25)51-36-29(39-40-38)32(30-27(53-36)16-47-35(55-30)22-9-7-6-8-10-22)56-37-34(50-21(5)44)33(49-20(4)43)31(48-19(3)42)26(54-37)15-46-18(2)41/h6-14,26-27,29-37H,15-16H2,1-5H3/t26-,27-,29-,30+,31+,32-,33+,34-,35+,36+,37+/m1/s1
• InChIKey: GJZSUWLDWDOLCR-HWVJYMAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-{[(2S,4aR,6R,7R,8R,8aR)-7-azido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-2-phenyl-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-{[(2S,4aR,6R,7R,8R,8aR)-7-azido-6-[(4-methyl-2-oxochromen-7-yl)oxy]-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• Synonyms: 7-[[2-Azido-2-deoxy-4,6-O-[(S)-phenylmethylene]-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl 2-Azido-2-deoxy-3-O-(tetra-O-acetyl-β-D-galactopyranosyl)-4,6-O-phenylmethylene-α-D-galactopyranoside

Database IDs

• CAS Number: 1147438-61-6
• PubChem SID: 164230395
• PubChem CID: 71750671

CALCULATED PROPERTIES

• Acid pKa: 12.720779
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 3.376165
• LogD (pH = 7.4): 3.3761628
• Log P: 3.4902105
• Molar Refractivity: 182.1513 cm^3
• Polarizability: 73.46689 Å^3
• Polar Surface Area: 216.31 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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