chempirical

1-Oleoyl-2-stearoyl-sn-glycero-3-phosphocholine

C44H86NO8PCAS 7276-38-2788.14 g/mol

Open in Covalent MOL file
OOOOOPOO−ON+
AlkeneEsterPhosphateQuaternary ammonium

Properties

Molecular formula
C44H86NO8P
Molar mass
788.14 g/mol
Exact mass
787.6091 Da
logP
11.95Crippen estimate
Polar surface area
111.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
41
Stereocentres
Rin SMILES atom order
Double bonds
ZE/Z, in SMILES 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
7276-38-2
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIKey
NMJCSTNQFYPVOR-VHONOUADSA-N
InChI
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 1-Oleoyl-2-stearoyl-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-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine26853-31-6100 % similar 1,2-Dioleoyl-sn-glycero-3-phosphocholine4235-95-4100 % similar 3,5,8-Trioxa-4-phosphahexacos-17-en-1-aminium, 4-hydroxy-N,N,N-trimethyl-9-oxo-7-[[(1-oxododecyl)oxy]methyl]-, inner salt, 4-oxide, [R-(Z)]-91917-72-5100 % similar 1-Oleoyl-2-myristoyl-sn-glycero-3-phosphocholine95896-56-3100 % similar 1-Lauroyl-2-palmitoyl -sn-glycero-3-phosphocholine127641-76-391 % similar 1-Lauroyl-2-myristoyl-sn-glycero-3-phosphocholine127702-66-391 % similar 1-Myristoyl-2-lauroyl-sn-glycero-3-phosphocholine127702-67-491 % similar 1-Lauroyl-2-stearoyl -sn-glycero-3-phosphocholine127912-48-591 % similar

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

Elsewhere

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