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Tri-GalNAc (OAc) 3

CAT: 0931-T77946-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T77946-01Size:5 mg
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CAS Number
1159408-64-6
Target
LYTACs
Related Pathways
PROTAC
Bioactivity
Tri-GalNAc (OAc) 3, a triantenerrary N-acetylgalactosamine (tri-GalNAc) ligand, is utilized in the synthesis of GalNAc-lysosome targeting chimeras (LYTAC) . These chimeras exploit the asialoglycoprotein receptor to direct protein degradation targets to the lysosome [1].
Smiles
O(C(C)=O)[C@@H]1[C@@H](NC(C)=O)[C@H](OCCCCC(NCCCNC(CCOCC(COCCC(NCCCNC(CCCCO[C@H]2[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)=O)=O)(COCCC(NCCCNC(CCCCO[C@H]3[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)=O)=O)N)=O)=O)O[C@H](COC(C)=O)[C@@H]1OC(C)=O
Molecular Formula
C79H128N10O36
Molecular Weight
1793.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tri-GalNAc(OAc)3
CAS Number1159408-64-6
PubChem CID134511957
IUPAC Name[(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-aminopropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
Molecular FormulaC79H128N10O36
Molecular Weight1793.9
XLogP-5.9
Topological Polar Surface Area608
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Heavy Atom Count125
Formal Charge0
Complexity3140
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)N)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C79H128N10O36/c1-46(90)87-67-73(120-55(10)99)70(117-52(7)96)58(40-114-49(4)93)123-76(67)111-34-16-13-22-61(102)81-28-19-31-84-64(105)25-37-108-43-79(80,44-109-38-26-65(106)85-32-20-29-82-62(103)23-14-17-35-112-77-68(88-47(2)91)74(121-56(11)100)71(118-53(8)97)59(124-77)41-115-50(5)94)45-110-39-27-66(107)86-33-21-30-83-63(104)24-15-18-36-113-78-69(89-48(3)92)75(122-57(12)101)72(119-54(9)98)60(125-78)42-116-51(6)95/h58-60,67-78H,13-45,80H2,1-12H3,(H,81,102)(H,82,103)(H,83,104)(H,84,105)(H,85,106)(H,86,107)(H,87,90)(H,88,91)(H,89,92)/t58-,59-,60-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-/m1/s1
InChIKey
VGHVGBJYGYFWED-PNPDLPPQSA-N
Chemical Structure
2D Structure
2D structure of Tri-GalNAc(OAc)3
CAS: 1159408-64-6
CID: 134511957
Formula: C79H128N10O36
MW: 1793.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1793.9
XLogP3-5.9
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count37
Rotatable Bond Count69
Exact Mass1792.8492704
Monoisotopic Mass1792.8492704
Topological Polar Surface Area608 Ų
Heavy Atom Count125
Formal Charge0
Complexity3140
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-148118-01Tri-GalNAc (OAc) 3
MBS5819617Tri-GalNAc(OAc)3
GTR19231309-01Tri-GalNAc (OAc) 3 TFA
GTR19259409-01Tri-GalNAc (OAc) 3 Cbz
HY-145368B-01Tri-GalNAc (OAc) 3-Perfluorophenyl
HY-173261Tri-GalNAc (OAc) 3-Cbz
MBS5819618Tri-GalNAc(OAc)3 TFA
HY-148118A-01Tri-GalNAc (OAc) 3 (TFA)
MBS5819606Tri-GalNAc(OAc)3-Perfluorophenyl
GTR19166420-01Fmoc-Ser (O-α-D-GalNAc (OAc) 3) -OH

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