1-Stearoyl-2-palmitoyl-sn-glycero-3-phosphocholine

C42H84NO8PCAS 59403-53-1762.11 g/mol

Open in Covalent MOL file
OOOPOO−ON+OO
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.

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Identifiers

CAS number
59403-53-1
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
InChIKey
BYSIMVBIJVBVPA-RRHRGVEJSA-N
InChI
InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1

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Work with 1-Stearoyl-2-palmitoyl-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-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine59403-51-9

Elsewhere

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