CAS 1069-79-0|(2-aminoethoxy)[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid|1,2-Distearoyl-sn-glycero-3-phosphoethanolamine|3-sn-Phosphatidylethanolamine, 1,2-distearoyl|1,2-Dioctadecanoyl-sn...

General Information

Structure

Molecular Formula

C₄₁H₈₂NO₈P

Molecular Mass

748.065441

Exact Mass

747.57780522

Charge

InChI

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1

InChIKey

LVNGJLRDBYCPGB-LDLOPFEMSA-N

Canonic Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O

Isomeric Smiles

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

Calculated Properties

JChem

Acid pKa

1.8688003

H Acceptors

H Donor

LogD (pH = 5.5)

12.22915

LogD (pH = 7.4)

12.228219

Log P

12.22919

Molar Refractivity

209.4079

Polarizability

84.399345

Polar Surface Area

134.38

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2-aminoethoxy)[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

Synonyms

1,2-Distearoyl-sn-glycero-3-phosphoethanolamine3-sn-Phosphatidylethanolamine, 1,2-distearoyl1,2-Dioctadecanoyl-sn-glycero-3-phosphoethanolamineL-β,γ-Distearoyl-α-cephalin

IUPAC Traditional name

L-β,gamm

Names and Identifiers

Registration numbers

MDL Number

Beilstein Number

PubChem SID

CAS Number