CAS 123446-98-0|(2R,3S,4E)-3-hydroxy-2-tetracosanamidooctadec-4-en-1-yl benzoate|N-Tetracosanoyl-D-sphingosine 1-benzoate|N-Lignoceroyl-D-sphingosine 1-benzoate|(2R,3S,4E)-3-hydroxy-2-tetracosanamid...

General Information

Structure

Molecular Formula

C₄₉H₈₇NO₄

Molecular Mass

754.21938

Exact Mass

753.66351027

Charge

InChI

InChI=1S/C49H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-43-48(52)50-46(44-54-49(53)45-40-36-35-37-41-45)47(51)42-38-33-31-29-27-25-16-14-12-10-8-6-4-2/h35-38,40-42,46-47,51H,3-34,39,43-44H2,1-2H3,(H,50,52)/b42-38+/t46-,47+/m1/s1

InChIKey

UGXMIJNTDRLPDS-ODNBOWEJSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](/C=C/CCCCCCCCCCCCC)O)COC(=O)c1ccccc1

Isomeric Smiles

CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H](COC(=O)c1ccccc1)[C@H](/C=C/CCCCCCCCCCCCC)O

Calculated Properties

JChem

Acid pKa

13.373549

H Acceptors

H Donor