CAS 3922-61-0|[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid|3-sn-Phosphatidyl-N,N-dimethylethanolamine, 1,2-dipalmitoyl|L-α-Phosphatidylethanolamine, dipalmitoyl, N...

General Information

Structure

Molecular Formula

C₃₉H₇₈NO₈P

Molecular Mass

720.012281

Exact Mass

719.54650509

Charge

InChI

InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1

InChIKey

SKWDCOTXHWCSGS-DIPNUNPCSA-N

Canonic Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCN(C)C)O

Isomeric Smiles

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC

Calculated Properties

JChem

Acid pKa

1.8560612

H Acceptors

H Donor

LogD (pH = 5.5)

10.798146

LogD (pH = 7.4)

10.790626

Log P

10.798002

Molar Refractivity

201.0732

Polarizability

80.719246

Polar Surface Area

111.6

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

[(2R)-2,3-bis(hexadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid

Synonyms

3-sn-Phosphatidyl-N,N-dimethylethanolamine, 1,2-dipalmitoylL-α-Phosphatidylethanolamine, dipalmitoyl, N,N-dimethylL-β,γ-Dipalmitoyl-N,N-dimethyl-α-cephalin1,2-Dipalmitoyl-sn-glycero-3-phospho-N,N-dimethylethanolamine

IUPAC Traditional name

(2R)-2,3-bis(hexadecanoyloxy)propoxy(2-(dimethylamino)ethoxy)phosphinic acid

Names and Identifiers

Registration numbers

MDL Number

EC Number

Beilstein Number

CAS Number