CAS 174866-45-6|N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide|Benzyl-2-acetamido-2-deox...

General Information

Structure

Molecular Formula

C₂₁H₃₁NO₁₁

Molecular Mass

473.47094

Exact Mass

473.18971082

Charge

InChI

InChI=1S/C21H31NO11/c1-10(25)22-14-15(27)19(33-21-17(29)16(28)18(32-21)12(26)7-23)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15-,16-,17-,18+,19-,20+,21+/m1/s1

InChIKey

GZJXLCCXPRENBS-BNPIJXQISA-N

Canonic Smiles

OC[C@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)NC(=O)C)OCc1ccccc1)O

Isomeric Smiles

CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O

Calculated Properties

JChem

Acid pKa

11.9556055

H Acceptors

H Donor

LogD (pH = 5.5)

-2.6238108

LogD (pH = 7.4)

-2.623822

Log P

-2.6238105

Molar Refractivity

108.8018

Polarizability

44.48356

Polar Surface Area

187.4

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

IUPAC name

N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Synonyms

Benzyl-2-acetamido-2-deoxy-4-O-beta-D-galactofuranosyl-alpha-D-glucopyranoside

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number