CAS 7284-18-6|[(2R,3S,4S,5S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate|[(2R,3S,4S,5S)-4,6-bis(ace...

General Information

Structure

Molecular Formula

C₂₈H₄₀N₂O₁₇

Molecular Mass

676.6204

Exact Mass

676.23269783

Charge

InChI

InChI=1S/C28H40N2O17/c1-11(31)29-21-26(43-17(7)37)24(20(10-40-14(4)34)45-27(21)44-18(8)38)47-28-22(30-12(2)32)25(42-16(6)36)23(41-15(5)35)19(46-28)9-39-13(3)33/h19-28H,9-10H2,1-8H3,(H,29,31)(H,30,32)/t19-,20-,21+,22-,23-,24-,25-,26+,27?,28+/m1/s1

InChIKey

JUYKRZRMNHWQCD-MRBPLDRXSA-N

Canonic Smiles

CC(=O)OC[C@H]1OC(OC(=O)C)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C

Isomeric Smiles

O(C1[C@H]([C@@H]([C@@H]([C@H](O1)COC(=O)C)O[C@H]1[C@@H]([C@H]([C@H](OC(=O)C)[C@H](O1)COC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)NC(=O)C)C(=O)C

Calculated Properties

JChem

Acid pKa

11.760803

H Acceptors

H Donor

LogD (pH = 5.5)

-2.6326935

LogD (pH = 7.4)

-2.6327095

Log P

-2.6326928

Molar Refractivity

145.4483

Polarizability

60.59379

Polar Surface Area

243.69

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(2R,3S,4S,5S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

IUPAC name

[(2R,3S,4S,5S)-4,6-bis(acetyloxy)-3-{[(2S,3R,4R,5S,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-acetamidooxan-2-yl]oxy}-5-acetamidooxan-2-yl]methyl acetate

Synonyms

Chitobiose octaacetate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID