chempirical

1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine

C42H84NO8PCAS 59403-51-9762.11 g/mol

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OOOOOPOO−ON+
EsterPhosphateQuaternary ammonium

Properties

Molecular formula
C42H84NO8P
Molar mass
762.11 g/mol
Exact mass
761.5935 Da
logP
11.39Crippen estimate
Polar surface area
111.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
40
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
59403-51-9
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey
PZNPLUBHRSSFHT-RRHRGVEJSA-N
InChI
InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1

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Names and synonyms

1 names
  • 1-Palmitoyl-2-stearoyl-sn-glycero-3-phosphocholine

Work with 1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Lauroyl-2-palmitoyl -sn-glycero-3-phosphocholine127641-76-3100 % similar 1-Lauroyl-2-myristoyl-sn-glycero-3-phosphocholine127702-66-3100 % similar 1-Myristoyl-2-lauroyl-sn-glycero-3-phosphocholine127702-67-4100 % similar 1-Lauroyl-2-stearoyl -sn-glycero-3-phosphocholine127912-48-5100 % similar 1,2-Dimyristoyl-sn-glycero-3-phosphocholine18194-24-6100 % similar 1,2-Dilauroyl-sn-glycero-3-phosphocholine18194-25-7100 % similar 1-Stearoyl-2-myristoylphosphatidylcholine20664-02-2100 % similar Dipalmitoylphosphatidylcholine63-89-8100 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine59403-53-1

Elsewhere

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