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Casrn : 179093-76-6

MolName : (2R)-3-[(~2~H_31_)Hexadecanoyloxy]-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate

MolecularFormula : C42H51NO8D31P

Smiles : [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(OC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCC/C=C\CCC

InChI : InChI=1S/C42H82NO8P/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/h20-21,40H,6-19,22-39H2,1-5H3/t40-/m1/s1/i2D3,7D2,9D2,11D2,13D2,15D2,17D2,19D2,22D2,24D

InChIK : WTJKGGKOPKCXLL-QETNVBQUSA-N

CanonicalSyTyLFy : 60d47a9f2be5ae85

TotalMolweight : 791.277

Molweight : 791.277

MonoisotopicMass : 790.769231

CLogP : 6.6157

CLogS : -6.666

H Acceptors : 9

TotalSurfaceArea : 666.8

Relative PSA : 0.13461

PolarSurfaceArea : 121

Druglikeness : -62.276

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : quart. ammonium; unwanted atom

Shape Index : 0.46988

Molecula Flexibility : 0.60943

Molecular Complexity : 1.0062

Fragments : 1

Non HAtoms : 83

NonCHAtoms : 41

Electronegative Atoms : 10

StereoCenters : 2

Rotatable Bond : 42

Sp3Atoms : 45

Symmetricatoms : 18

Amines : 1

AlkylAmines : 1

AcidicOxygens : 1

StereoCon : unknown chirality