CAS 7772-79-4|[(2R,3S,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate|β-D-Glucosamine pentaacetate|2-Amino-2-deoxy-β-D-glucopyranosyl pentaacetate|[(2R,3S,4R,5R,6S)-3,4,6-tris(...

General Information

Structure

Molecular Formula

C₁₆H₂₃NO₁₀

Molecular Mass

389.35452

Exact Mass

389.13219594

Charge

InChI

InChI=1S/C16H23NO10/c1-7(18)17-13-15(25-10(4)21)14(24-9(3)20)12(6-23-8(2)19)27-16(13)26-11(5)22/h12-16H,6H2,1-5H3,(H,17,18)/t12-,13-,14-,15-,16-/m1/s1

InChIKey

OVPIZHVSWNOZMN-OXGONZEZSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.145199

H Acceptors

H Donor

LogD (pH = 5.5)

-1.456073

LogD (pH = 7.4)

-1.4560797

Log P

-1.4560728

Molar Refractivity

83.6307

Polarizability

34.8191

Polar Surface Area

143.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

β-D-Glucosamine pentaacetate2-Amino-2-deoxy-β-D-glucopyranosyl pentaacetateβ-D-Glucosamine pentaacetateβ-D-葡萄糖胺五乙酸酯2-乙酰氨基-1,3,4,6-四-O-乙酰基-2-脱氧-β-D-吡喃葡萄糖2-Acetamido-2-deoxy-β-D-glucopyranose 1,3,4,6-tetraacetate2-氨基-2-脱氧-β-D-葡萄糖五乙酸酯N-Acetyl-β-D-glucosamine TetraacetateNSC 224432β-D-Glucosamine Pentaacetate2-(Acetylamino)-2-deoxy-β-D-Glucopyranose 1,3,4,6-Tetraacetate1,3,4,6-Tetra-O-acetyl-N-acetyl-β-D-glucosamine

IUPAC Traditional name

[(2R,3S,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

IUPAC name

[(2R,3S,4R,5R,6S)-3,4,6-tris(acetyloxy)-5-acetamidooxan-2-yl]methyl acetate

Names and Identifiers

Registration numbers

MDL Number

MFCD00006595

EC Number

231-865-4

CAS Number

7772-79-4