CAS 50787-09-2|Glucopyranose Gal1-b-3-GlcNAc|2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-D-glucopyranose|lacto-N-biose|N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,...

General Information

Structure

Molecular Formula

C₁₄H₂₅NO₁₁

Molecular Mass

383.3484

Exact Mass

383.14276063

Charge

InChI

InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1

InChIKey

HMQPEDMEOBLSQB-RPHKZZMBSA-N

Canonic Smiles

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

Isomeric Smiles

O=C(N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](OC1O)CO)C

Calculated Properties

JChem

LogD (pH = 7.4)

-4.99

LogD (pH = 5.5)

-4.99

Log P

-4.99

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

11.49

Polar Surface Area

198.40

Polarizability

35.23

Molar Refractivity

79.44

LOG S

-0.10

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Glucopyranose Gal1-b-3-GlcNAc2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl)-D-glucopyranoseO-β-D-Galactopyranosyl-(1-3)-N-acetylglucosamine2-Acetamido-2-deoxy-3-O-(β-D-galactopyranosyl)-D-glucopyranose Lacto-N-biose 1Lewis CGal1-β-3GlcNAcGalbeta1-3GlcNAcWURCS=2.0/2,2,1/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1b_1-5]/1-2/a3-b12-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-D-glucopyranoseGalbeta1,3GlcNAcbetaGal1->3DGlcNAcbeta-D-galactsyl-(1->3)-N-acetyl-D-glucosaminebeta-D-galactosyl-(1->3)-N-acetyl-D-glucosaminebeta-D-Gal-(1->3)-D-GlcNAcLacto-N-biosebeta-D-Galp-(1->3)-D-GlcpNAc

IUPAC Traditional name

lacto-N-biose Galβ1-3GlcNAc

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

50787-09-2

MDL Number

MFCD00036714

PubChem CID

440994