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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Diarachidoylphosphatidylcholine, dl-, 1,2-diarachidoyl-phosphatidylcholine, 1,2-diarachidoyl-dl-phosphatidylcholine, K961i0dr2o, 1,2-diarachidoyl-phosphatidylcholine, (+/-), 3,5,9-trioxa-4-phosphanonacosan-1-aminium, 4-hydroxy-n,n,n-trimethyl-10-oxo-7-((1-oxoeicosyl)oxy)-, inner salt, 4-oxide

Molecular Formula

C₄₈H₉₆NO₈P

Molecular Weight

846.3 g/mol

InChI Key

YKIOPDIXYAUOFN-UHFFFAOYSA-N

FDA UNII

K961I0DR2O

1 2D Structure

Diarachidoyl Phosphatidylcholine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-di(icosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

2.1.2 InChI

InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3

2.1.3 InChI Key

YKIOPDIXYAUOFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC

2.2 Other Identifiers

2.2.1 UNII

K961I0DR2O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Diarachidoylphosphatidylcholine, Dl-

2. 1,2-diarachidoyl-phosphatidylcholine

3. 1,2-diarachidoyl-dl-phosphatidylcholine

4. K961i0dr2o

5. 1,2-diarachidoyl-phosphatidylcholine, (+/-)

6. 3,5,9-trioxa-4-phosphanonacosan-1-aminium, 4-hydroxy-n,n,n-trimethyl-10-oxo-7-((1-oxoeicosyl)oxy)-, Inner Salt, 4-oxide

7. 71259-34-2

8. Unii-k961i0dr2o

9. Dl-diarachidoylphosphatidylcholine

10. Ft-0773736

11. D-1422

12. Q27282120

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₉₆NO₈P
Molecular Weight	846.3 g/mol
XLogP3	17.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	48
Exact Mass	845.68735602 g/mol
Monoisotopic Mass	845.68735602 g/mol
Topological Polar Surface Area	111 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	950
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1