CAS 76334-09-3|CAS 86941-06-2|N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide|1-O-(β-D-Galactopyranosyl)-N-tetracosanoyl-DL-dihydrosphingosine|N-(3-h...

General Information

Structure

Molecular Formula

C₄₈H₉₅NO₈

Molecular Mass

814.2698

Exact Mass

813.70576901

Charge

InChI

InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)

InChIKey

SNPQGCDJHZAVOB-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(CCCCCCCCCCCCCCC)O)COC1OC(CO)C(C(C1O)O)O

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCC)O

Calculated Properties

JChem

Acid pKa

12.191472

H Acceptors

H Donor

LogD (pH = 5.5)

12.857081

LogD (pH = 7.4)

12.857076

Log P

12.857083

Molar Refractivity

234.0344

Polarizability

94.09312

Polar Surface Area

148.71

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide

IUPAC Traditional name

N-(3-hydroxy-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadecan-2-yl)tetracosanamide

Synonyms

1-O-(β-D-Galactopyranosyl)-N-tetracosanoyl-DL-dihydrosphingosineN-Lignoceroyldihydro-galacto-cere-brosideN-Lignoceroyldihydroglucocerebroside1-O-(β-D-Glucopyranosyl)-n-tetracosanoyl-DL-dihydrosphingosine

Names and Identifiers

Registration numbers

PubChem SID

24896499162226938

CAS Number

76334-09-386941-06-2

MDL Number

MFCD00057504MFCD00070179

PubChem CID

4558205

Registration numbers

Properties