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Chemical structure of GalNac-L96 analog

GC92114

GalNac-L96 analog

Also known as [(2R,3R,4R,5R,6R)-5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[12-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

GalNAc-L96 analog is an intermediate in the synthesis of the asialoglycoprotein receptor (ASGPR) ligand GalNAc-L96·1References:

ChemicalCAS1159408-72-6MW2407.7FormulaC117H175N11O42
CAS number
1159408-72-6
Molecular weight
2407.7
Formula
C117H175N11O42
Solubility
DMSO： Soluble： ≥10 mg/ml,Ethanol： Soluble： ≥10 mg/ml
InChIKey
GGDUVQWHSIEKKC-LJNDWZPRSA-N
Catalogue number
GC92114
Brand
GLPBIO
Computed properties PubChem CID 162394060 · XLogP 1.7 · TPSA 679 Ų · H-bond donors 11
XLogP
1.7
TPSA
679 Ų
H-bond donors
11
H-bond acceptors
42
Rotatable bonds
89
Heavy atoms
170

SMILES CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)CCCCCCCCCCC(=O)N4C[C@@H](C[C@H]4COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O)COC(=O)C)OC(=O)C)OC(=O)C

Computed descriptors from PubChem (CID 162394060), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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