1,2-Dipalmitoylphosphatidylethanolamidospermine

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Basic information

CAS: 124076-29-5
Standard SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIKey: KJGNQQFTDRTNRE-UHFFFAOYSA-N
Molecular formula: C48H98N5O9P
Average molar mass: 920.3 g/mol
Monoisotopic mass: 919.71021672

Overview

a lipospermine used to coat DNA to facilitate gene transfer into mammalian primary endocrine cells; structure given in first source

Names & identifiers

Preferred name: 1,2-Dipalmitoylphosphatidylethanolamidospermine
IUPAC: [3-[2-[2,5-bis(3-aminopropylamino)pentanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
English name: 1,2-dipalmitoylphosphatidylethanolamidospermine
Molecular formula: C48H98N5O9P
Molecular weight: 920.293581

Names & synonyms

124076-29-51-Dppes1,2-Dipalmitoylphosphatidylethanolamidospermine1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamidospermineRefChem:720163-(((2-(2,5-Bis((3-aminopropyl)amino)pentanamido)ethoxy)(hydroxy)phosphoryl)oxy)propane-1,2-diyl dipalmitateSCHEMBL29828803DTXSID209247192,5-Bis[(3-aminopropyl)amino]-N-[7-(hexadecanoyloxy)-4-hydroxy-4,10-dioxo-3,5,9-trioxa-4lambda~5~-phosphapentacosan-1-yl]pentanimidic acidHexadecanoic acid, 1-(16-amino-9-((3-aminopropyl)amino)-3-hydroxy-8-oxo-2,4-dioxa-7,13-diaza-3-phosphahexadec-1-yl)-1,2-ethanediyl ester, P-oxidepalmitoylphosphatidylethanolamine 5-carboxyspermylamide

Database identifiers

CAS: 124076-29-5
PubChem CID: 164148
DTXSID: DTXSID20924719

Properties

Computed structural properties

XLogP: 9.3
Topological polar surface area: 214 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 13
Rotatable bonds: 52
Heavy atoms: 63
Formal charge: 0
Complexity: 1,090

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Compound notes

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