1,2-Ditetradecanoyl-d54-sn-glycero-3-phospho(choline-d13)|1,2-Dimyristoyl-d54-sn-glycero-3-phospho(choline-d13)|(2-{[(2R)-2,3-bis[(2H27)tetradecanoyloxy]propyl phosp...

General Information

Structure

Molecular Formula

C₃₆H₇₂NO₈P

Molecular Mass

677.932541

Exact Mass

677.4995549

Charge

InChI

InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1

InChIKey

CITHEXJVPOWHKC-UUWRZZSWSA-N

Canonic Smiles

CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]

Isomeric Smiles

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

Calculated Properties

JChem

Acid pKa

1.8550572

H Acceptors

H Donor

LogD (pH = 5.5)

8.359026

LogD (pH = 7.4)

8.359121

Log P

6.3355217

Molar Refractivity

197.4611

Polarizability

75.031044

Polar Surface Area

111.19

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1,2-Dimyristoyl-d54-sn-glycero-3-phospho(choline-d13)1,2-Ditetradecanoyl-d54-sn-glycero-3-phospho(choline-d13)1,2-二(十四酰基)-d54-sn-甘油-3-磷酰(胆碱-d13)1,2-二肉豆蔻酰-d54-3-sn-磷脂酰(胆碱-d13)3-sn-Phosphatidyl(choline-d13),1,2-dimyristoyl-d541,2-二肉豆蔻酰-d54-sn-甘油-3-磷酰(胆碱-d13)

IUPAC Traditional name

(2-{[(2R)-2,3-bis[(²H₂₇)tetradecanoyloxy]propyl phosphonato]oxy}(²H₄)ethyl)tris(²H₃)methylazanium

IUPAC name

(2-{[(2R)-2,3-bis[(²H₂₇)tetradecanoyloxy]propyl phosphonato]oxy}(²H₄)ethyl)tris(²H₃)methylazanium

Names and Identifiers

Registration numbers

MDL Number

MFCD00674381

PubChem SID

162230314

PubChem CID

46891701