Tri-GalNAc(OAc)3 TFA

CAS 1159408-65-7 · C₈₁H₁₂₉F₃N₁₀O₃₈ · MW 1907.9 g/mol

About Tri-GalNAc(OAc)3 TFA

Tri-GalNAc(OAc)3 TFA is a chemical compound registered under number CAS 1159408-65-7, with the molecular formula C₈₁H₁₂₉F₃N₁₀O₃₈, and a molar mass of 1907.9 g/mol.

The molecule contains 261 atoms connected by 262 chemical bonds. The full systematic IUPAC name of this compound is [(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;2,2,2-trifluoroacetic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 645 Å², 11 donors and 42 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties

Molecular formula	C₈₁H₁₂₉F₃N₁₀O₃₈
Molar mass	1907.9 g/mol
IUPAC	[(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;2,2,2-trifluoroacetic acid
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.C(=O)(C(F)(F)F)O`
InChIKey	`ZQQFLUVDYMPTBZ-QBHSIBJISA-N`
logP (XLogP3)	—
PSA	645 Å²
HBD / HBA	11 / 42
PubChem CID	CID 162394061 ↗

Scientific literature

Brak articles naukowych dla CAS 1159408-65-7 w PubMed / OpenAlex / Semantic Scholar.

Synonyms

Tri-GalNAc(OAc)3 TFA · 1159408-65-7 · Tri-GalNAc(OAc)3 (TFA) · orb2279003 · EX-A7801G · C81H129F3N10O38 · MFCD34596870 · HY-148118A · AS-97554 · SY382177 · CS-0612259 · G63035 · T77947 · F555336

Data sources

📊 PubChem CID 162394061 — NIH
🔬 NIST WebBook — spectroscopy
💊 ChEMBL — bioactivity

Related molecules

2,3-epoxypropyl methacrylate (CAS 106-91-2) CAS 106-91-2 · C7H10O3 Nickel bis(sulfamidate) (CAS 13770-89-3) CAS 13770-89-3 · H₄N₂NiO₆S₂ Potassium (CAS 7440-09-7) CAS 7440-09-7 · K Alprazolam (CAS 28981-97-7) CAS 28981-97-7 · C17H13ClN4 Noradrenaline (norepinephrine) (CAS 51-41-2) CAS 51-41-2 · C8H11NO3 Dopamine (CAS 51-61-6) CAS 51-61-6 · C8H11NO2

📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1

PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 / ETKDGv3 + wspolrzedne losowe conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references

RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/162394061
Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)

ENGRAVEDNORMAL

Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7), C81H129F3N10O38 - 3D ball-and-stick molecular model, engraved element symbols (C H F N O), MolGod STL preview

MG-STL-1159408-65-7-ENGRAVED · 3,160,026 △ · 151 MB · SHA-256 b9c8769c9c62b788

Download 3D model · ENGRAVED · C H F N O

Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7), C81H129F3N10O38 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-1159408-65-7-NORMAL · 110,496 △ · 5 MB · SHA-256 3e6d792413b4b1f8

Download 3D model

Model: Tri-GalNAc(OAc)3 TFA · 1159408-65-7
InChIKey: ZQQFLUVDYMPTBZ-QBHSIBJISA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7)
License & provenance record: Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7) →
MolGod molecule record: Tri-GalNAc(OAc)3 TFA →
Source data: PubChem CID 162394061 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-16
SHA-256 (STL): 3e6d792413b4b1f8bdab0d316da9a2169e0f2ae66ea8fd037ae466c8b463d6eb
MD5 (STL): be748ec932298af4ab481fa15a89cc93
Model identifier: MG-STL-1159408-65-7
Transformation: MolGod Scientific ball-and-stick mesh
Changes: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: not published yet

📄 Download 3D model (5 MB)📄 Download 3D model · ENGRAVED · C H F N O · (151 MB)

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.