PCJ

(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE

Created:	2007-09-19
Last modified:	2024-09-27

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3 entries where PCJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	167
Chiral Atom Count	2
Bond Count	166
Aromatic Bond Count	0

2D diagram of PCJ

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Chemical Component Summary
Name	(2R)-3-{[(2S)-3-HYDROXY-2-(PALMITOYLAMINO)PROPYL]THIO}PROPANE-1,2-DIYL DIHEXADECANOATE
Systematic Name (OpenEye OEToolkits)	[(2R)-3-[(2S)-2-(hexadecanoylamino)-3-hydroxy-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
Formula	C₅₄ H₁₀₅ N O₆ S
Molecular Weight	896.48
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCCC)CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)N[CH](CO)CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)NC(CO)CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES	CACTVS	3.341	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI	InChI	1.03	InChI=1S/C54H105NO6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(57)55-50(46-56)48-62-49-51(61-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-60-53(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,56H,4-49H2,1-3H3,(H,55,57)/t50-,51+/m0/s1
InChIKey	InChI	1.03	GBQDHEZHWNJSLG-OKPYTHRESA-N

Related Resource References

Resource Name	Reference
PubChem	49867479

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