CAS 53643-12-2|4-Methylumbelliferyl β-D-N,N′-diacetylchitobioside hydrate|N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen...

General Information

Structure

Molecular Formula

C₂₆H₃₄N₂O₁₃

Molecular Mass

582.55376

Exact Mass

582.20608916

Charge

InChI

InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)

InChIKey

UPSFMJHZUCSEHU-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)NC(=O)C

Calculated Properties

JChem

Acid pKa

11.748206

H Acceptors

H Donor

LogD (pH = 5.5)

-2.8357856

LogD (pH = 7.4)

-2.8358028

Log P

-2.8357852

Molar Refractivity

134.5718

Polarizability

54.19327

Polar Surface Area

222.57

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

4-Methylumbelliferyl β-D-N,N′-diacetylchitobioside hydrate4-Methylumbelliferyl-N,N′-diacetyl-β-D-chitobioside hydrate

IUPAC name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide

IUPAC Traditional name

N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl)acetamide

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID