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

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)/t16-,17-,18-,19?,20?,21?,22?,23?,24?,25?,26-,27-,28-,29+,30+/m1/s1

InChIKey

UWYYAJFSFHIFNY-FFKVIVMESA-N

Canonic Smiles

OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])C(C([C@@H]1O[C@@H]1O[C@H](CO)[C@H](C(C1NC(=O)C)O)O[C@@H]1O[C@H](CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C

Isomeric Smiles

CC(=O)NC1[C@@H](O[C@@H]([C@H](C1O)O[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]1C(C(C([C@H](O1)CO)O)O)NC(=O)C)O)NC(=O)C)CO)Oc1ccc(cc1)[N+](=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

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

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

Synonyms

p-NITROPHENYL-β-D-N,N',N''-TRIACETYL-CHITOTRIOSE

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

7699-38-9

PubChem CID

71299757

PubChem SID

162093889

Registration numbers