CAS 7699-38-9|N-{2-[(5-acetamido-6-{[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}aceta...

General Information

Structure

Molecular Formula

C₃₀H₄₄N₄O₁₈

Molecular Mass

748.68636

Exact Mass

748.26506059

Charge

InChI

InChI=1S/C30H44N4O18/c1-11(38)31-19-23(42)22(41)16(8-35)48-29(19)51-27-18(10-37)50-30(21(25(27)44)33-13(3)40)52-26-17(9-36)49-28(20(24(26)43)32-12(2)39)47-15-6-4-14(5-7-15)34(45)46/h4-7,16-30,35-37,41-44H,8-10H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)

InChIKey

UWYYAJFSFHIFNY-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(Oc2ccc(cc2)[N+](=O)[O-])C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)NC1C(C(C(OC1OC1C(OC(C(C1O)NC(=O)C)OC1C(OC(C(C1O)NC(=O)C)Oc1ccc(cc1)[N+](=O)[O-])CO)CO)CO)O)O

Calculated Properties

JChem

Acid pKa

11.50692

H Acceptors

H Donor

LogD (pH = 5.5)

-5.064181

LogD (pH = 7.4)

-5.0642104

Log P

-5.0641804

Molar Refractivity

165.6385

Polarizability

67.033745

Polar Surface Area

330.11

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

4-Nitrophenyl β-D-N,N′,N′′-triacetylchitotriose

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

PubChem SID

MDL Number

PubChem CID

Registration numbers

Properties