N-(3-(3-iodo-4-hydroxybenzyl)propionyl)-1,2-dipalmitoylphosphatidylethanolamine

HCID 196558

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Basic information

CAS: 83016-61-9
Standard SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCc1ccc(O)c([125I])c1)OC(=O)CCCCCCCCCCCCCCC
InChIKey: ULAWVFAWOXHDKD-XYELRUNASA-N
Molecular formula: C46H81INO10P
Average molar mass: 964 g/mol
Monoisotopic mass: 963.46444

Overview

nonexchangeable iodinated phosphatidylethanolamine; RN given refers to 125I-labeled cpd

Names & identifiers

Preferred name: N-(3-(3-iodo-4-hydroxybenzyl)propionyl)-1,2-dipalmitoylphosphatidylethanolamine
IUPAC: [2-hexadecanoyloxy-3-[hydroxy-[2-[3-(4-hydroxy-3-(125I)iodophenyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
English name: N-(3-(3-iodo-4-hydroxybenzyl)propionyl)-1,2-dipalmitoylphosphatidylethanolamine
Molecular formula: C46H81INO10P
Molecular weight: 965.005271

Names & synonyms

I-PP-PE83016-61-9N-(3-(3-Iodo-4-hydroxybenzyl)propionyl)-1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamineN-(3-(3-Iodo-4-hydroxybenzyl)propionyl)-1,2-dipalmitoylphosphatidylethanolamineHexadecanoic acid, 1-(3-hydroxy-10-(4-hydroxy-3-(iodo-125I)phenyl)-8-oxo-2,4-dioxa-7-aza-3-phosphadec-1-yl)-1,2-ethanediyl ester, P-oxideRefChem:161870DTXSID501003068[2-hexadecanoyloxy-3-[hydroxy-[2-[3-(4-hydroxy-3-(125I)iodanylphenyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] hexadecanoateN-[7-(Hexadecanoyloxy)-4-hydroxy-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphapentacosan-1-yl]-3-[4-hydroxy-3-(~125~I)iodophenyl]propanimidic acid

Database identifiers

CAS: 83016-61-9
PubChem CID: 196558
DTXSID: DTXSID501003068

Properties

Computed structural properties

XLogP: 15
Topological polar surface area: 158 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 43
Heavy atoms: 59
Formal charge: 0
Complexity: 1,080

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