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

• ChemBase ID: 104033
• Molecular Formular: C36H48O15
• Molecular Mass: 720.75732
• Monoisotopic Mass: 720.29932084
• SMILES: CC(=O)C[C@H]1[C@@H](CCc2ccccc2)O[C@H](COC(=O)C)[C@H](CC(=O)C)[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
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](CCc2ccccc2)[C@@H]([C@H]([C@H]1CC(=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)CC(=O)C
• InChI: InChI=1S/C36H48O15/c1-19(37)15-27-29(14-13-26-11-9-8-10-12-26)49-30(17-44-21(3)39)28(16-20(2)38)32(27)51-36-35(48-25(7)43)34(47-24(6)42)33(46-23(5)41)31(50-36)18-45-22(4)40/h8-12,27-36H,13-18H2,1-7H3/t27-,28-,29+,30+,31+,32+,33-,34-,35+,36-/m0/s1
• InChIKey: HPUGXDNZVTYFAL-GEPNMIGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3R,4R,5S,6R)-3,5-bis(2-oxopropyl)-6-(2-phenylethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3R,4R,5S,6R)-3,5-bis(2-oxopropyl)-6-(2-phenylethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: BENZYL 2-ACETAMIDO-4,6-di-O-ACETYL-3-O-(2,3,4,6-TETRA-O-ACETYL-β-D-GALACTOSYL)-2-DEOXY-α-D-GALACTO-PYRANOSIDE

Database IDs

• PubChem SID: 162105838
• PubChem CID: 71300184

CALCULATED PROPERTIES

• Acid pKa: 17.520338
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.6310875
• LogD (pH = 7.4): 1.6310875
• Log P: 1.6310875
• Molar Refractivity: 172.9767 cm^3
• Polarizability: 70.36111 Å^3
• Polar Surface Area: 193.33 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154203

Purity: ≥98%