IG7

[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate

Created:	2022-03-18
Last modified:	2024-09-27

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2 entries where IG7 is found as a standalone ligand1 entries where IG7 is covalently linked to polymer or other heterogen groups

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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 IG7

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Chemical Component Summary
Name	[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
Systematic Name (OpenEye OEToolkits)	[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
Formula	C₅₄ H₁₀₄ N₂ O₆ S
Molecular Weight	909.478
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N
Canonical SMILES	CACTVS	3.385	CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N
InChI	InChI	1.06	InChI=1S/C54H104N2O6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(57)56-50(54(55)60)48-63-47-49(62-53(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H2,55,60)(H,56,57)/t49-,50+/m0/s1
InChIKey	InChI	1.06	YHUVNRUCZVBSAB-LOYCUKJKSA-N

Related Resource References

Resource Name	Reference
PubChem	164889274

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