N-Acetylgalactosamino-trimer|@chitotriose|NAGOS-3|N-{5-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-2,4-dihydroxy-6-(hydroxym...

General Information

Structure

Molecular Formula

C₂₄H₄₁N₃O₁₆

Molecular Mass

627.59284

Exact Mass

627.24868225

Charge

InChI

InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)

InChIKey

WZZVUHWLNMNWLW-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(OC2C(CO)OC(C(C2O)NC(=O)C)O)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3NC(=O)C)C(O)C2NC(=O)C)C1O

Calculated Properties

JChem

Acid pKa

11.40841

H Acceptors

H Donor

LogD (pH = 5.5)

-7.3383164

LogD (pH = 7.4)

-7.3383565

Log P

-7.338316

Molar Refractivity

134.0539

Polarizability

55.52393

Polar Surface Area

295.29

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

N-Acetylgalactosamino-trimerNAGOS-3

IUPAC Traditional name

@chitotriose

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

162105821

PubChem CID

4695496

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Condition