CAS 55287-49-5|N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide|N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide|Ben...

General Information

Structure

Molecular Formula

C₂₉H₃₃NO₆

Molecular Mass

491.57542

Exact Mass

491.23078778

Charge

InChI

InChI=1S/C29H33NO6/c1-21(31)30-26-28(34-18-23-13-7-3-8-14-23)27(32)25(20-33-17-22-11-5-2-6-12-22)36-29(26)35-19-24-15-9-4-10-16-24/h2-16,25-29,32H,17-20H2,1H3,(H,30,31)/t25-,26-,27-,28-,29+/m1/s1

InChIKey

JUMIDJUZUBPQHV-JPHCZMGXSA-N

Canonic Smiles

CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H]([C@H]([C@@H]1OCc1ccccc1)O)COCc1ccccc1

Isomeric Smiles

CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1

Calculated Properties

JChem

Acid pKa

12.47932

H Acceptors

H Donor

LogD (pH = 5.5)

3.882224

LogD (pH = 7.4)

3.8822212

Log P

3.8822246

Molar Refractivity

135.1161

Polarizability

53.63064

Polar Surface Area

86.25

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide

IUPAC name

N-[(2S,3R,4R,5S,6R)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]acetamide

Synonyms

Benzyl-2-acetamido-2-deoxy-3,6-di-O-benzyl-alpha-D-glucopyranosidePhenylmethyl 2-(Acetylamino)-2-deoxy-3,6-bis-O-(phenylmethyl)-α-D-glucopyranosideBenzyl 2-Acetamido-2-deoxy-3,6-di-O-benzyl-α-D-glucopyranoside

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Registration numbers

Properties