CAS 19272-52-7|GLCNAC1-b-4GLCNAC-b-O-BN|N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamid...

General Information

Structure

Molecular Formula

C₂₃H₃₄N₂O₁₁

Molecular Mass

514.52286

Exact Mass

514.21625992

Charge

InChI

InChI=1S/C23H34N2O11/c1-11(28)24-16-19(31)18(30)14(8-26)34-23(16)36-21-15(9-27)35-22(17(20(21)32)25-12(2)29)33-10-13-6-4-3-5-7-13/h3-7,14-23,26-27,30-32H,8-10H2,1-2H3,(H,24,28)(H,25,29)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

InChIKey

YKIHNKSMASHGRS-LQNYZTQFSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

11.945449

H Acceptors

H Donor

LogD (pH = 5.5)

-2.911846

LogD (pH = 7.4)

-2.911857

Log P

-2.9118457

Molar Refractivity

119.9031

Polarizability

48.751656

Polar Surface Area

196.27

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Synonyms

GLCNAC1-b-4GLCNAC-b-O-BNBenzyl-N,N'-diacetyl-betachitobiosideGlcNAcβ1-4GlcNAc-β-O-BnBenzyl N,N'-Diacetyl-β-chitobioside

IUPAC name

N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties