Benzyl-2-acetamido-4,6-di-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-beta-D-galactosyl)-2-deoxy-alpha-D-galactopyranoside|[(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-4-{[(2R,3R,4S,5S,6R)-3,4...

General Information

Structure

Molecular Formula

C₃₃H₄₃NO₁₇

Molecular Mass

725.69102

Exact Mass

725.25309892

Charge

InChI

InChI=1S/C33H43NO17/c1-16(35)34-26-29(27(45-19(4)38)24(14-42-17(2)36)49-32(26)44-13-23-11-9-8-10-12-23)51-33-31(48-22(7)41)30(47-21(6)40)28(46-20(5)39)25(50-33)15-43-18(3)37/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1

InChIKey

JRXJPDIFFVHMRH-MUWZFAHCSA-N

Canonic Smiles

CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@H]1OC(=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)NC(=O)C

Isomeric Smiles

CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C

Calculated Properties

JChem

Acid pKa

12.10189

H Acceptors

H Donor

LogD (pH = 5.5)

0.022941703

LogD (pH = 7.4)

0.022934379

Log P

0.022942025

Molar Refractivity

163.7108

Polarizability

67.62728

Polar Surface Area

223.82

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Benzyl-2-acetamido-4,6-di-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-beta-D-galactosyl)-2-deoxy-alpha-D-galactopyranoside

IUPAC name

[(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-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

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

Names and Identifiers

Registration numbers

PubChem CID

71299437

PubChem SID

162067125

MDL Number

MFCD00210784

Registration numbers

Properties

No Data Available

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