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Tri-GalNAc-COOH

CAT: 0931-T39370-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T39370-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1953146-81-0
Target
LYTACs
Related Pathways
PROTAC
Purity
0.9913
Bioactivity
Tri-GalNAc-COOH is a ligand for the asialoglycoprotein receptor (ASGPR) and is commonly used in lysosomal targeting chimera (LYTAC) investigations.
Smiles
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)NC(=O)CCOCCOCCOCCOCCOCCC(O)=O
Molecular Formula
C75H134N10O35
Molecular Weight
1735.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

tri-GalNAc-COOH
CAS Number1953146-81-0
PubChem CID162642771
IUPAC Name3-[2-[2-[2-[2-[3-[[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC75H134N10O35
Molecular Weight1735.9
XLogP-10.5
Topological Polar Surface Area640
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count35
Rotatable Bond Count70
Heavy Atom Count120
Formal Charge0
Complexity2660
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)CO)O)O)NC(=O)C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)NC(=O)CCOCCOCCOCCOCCOCCC(=O)O)CO)O)O
InChI
InChI=1S/C75H134N10O35/c1-49(89)82-63-69(104)66(101)52(43-86)118-72(63)115-27-7-4-13-55(92)76-21-10-24-79-58(95)16-31-112-46-75(85-61(98)19-30-107-35-37-109-39-41-111-42-40-110-38-36-108-34-20-62(99)100,47-113-32-17-59(96)80-25-11-22-77-56(93)14-5-8-28-116-73-64(83-50(2)90)70(105)67(102)53(44-87)119-73)48-114-33-18-60(97)81-26-12-23-78-57(94)15-6-9-29-117-74-65(84-51(3)91)71(106)68(103)54(45-88)120-74/h52-54,63-74,86-88,101-106H,4-48H2,1-3H3,(H,76,92)(H,77,93)(H,78,94)(H,79,95)(H,80,96)(H,81,97)(H,82,89)(H,83,90)(H,84,91)(H,85,98)(H,99,100)/t52-,53-,54-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-/m1/s1
InChIKey
SPYOMGAJOYWUJU-JNYSMVCCSA-N
Chemical Structure
2D Structure
2D structure of tri-GalNAc-COOH
CAS: 1953146-81-0
CID: 162642771
Formula: C75H134N10O35
MW: 1735.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1735.9
XLogP3-10.5
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count35
Rotatable Bond Count70
Exact Mass1734.9013060
Monoisotopic Mass1734.9013060
Topological Polar Surface Area640 Ų
Heavy Atom Count120
Formal Charge0
Complexity2660
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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