Tri-GalNAc(OAc)3 TFA

Name: Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7) — set di dati chimici completo
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

Informazioni su Tri-GalNAc(OAc)3 TFA

Tri-GalNAc(OAc)3 TFA è un composto chimico registrato con il numero CAS 1159408-65-7, con formula bruta C₈₁H₁₂₉F₃N₁₀O₃₈, e massa molare di 1907.9 g/mol.

La molecola contiene 261 atomi collegati da 262 legami chimici. Il nome sistematico IUPAC completo di questo composto è [(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. Il modello 3D interattivo qui sopra permette di visualizzare la disposizione spaziale degli atomi — puoi ruotarlo con il mouse, zoomare con la rotellina e passare tra le modalità di visualizzazione scheletro / Ball & Stick / Space Fill.

Dal punto di vista delle proprietà chimico-fisiche, superficie polare PSA = 645 Å², 11 donatori e 42 accettori di legami a idrogeno. Questi parametri sono fondamentali per valutare la biodisponibilità e l'interazione con le biomolecole.

I dati chimici di questo composto provengono da PubChem (NIH NLM NCBI), uno dei più grandi database chimici al mondo. Tutte le informazioni sono aggiornate automaticamente e arricchite con le traduzioni delle indicazioni di pericolo GHS conformi al Regolamento CLP (CE 1272/2008). Il modello 3D interattivo e le immagini del visualizzatore sono protetti dal diritto d’autore (© MolGod.org) — condizioni d’uso: molgod.org/copyright/.

Proprietà chimico-fisiche

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 ↗

Letteratura scientifica

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

Sinonimi

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

Fonti dei dati

📊 PubChem CID 162394061 — NIH
🔬 NIST WebBook — spettroscopia
💊 ChEMBL — bioattività

Molecole correlate

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

📜 Licenza e provenienzaPREDICTED 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

Scarica il modello 3D · 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

Scarica il modello 3D

Modello: Tri-GalNAc(OAc)3 TFA · 1159408-65-7
InChIKey: ZQQFLUVDYMPTBZ-QBHSIBJISA-N
Licenza: CC BY-SA 4.0 International (diritti sulla fonte indeterminati — non ancora concessa)
Attribuzione: MolGod Scientific — Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7)
Scheda di licenza e provenienza: Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7) →
Scheda molecolare MolGod: Tri-GalNAc(OAc)3 TFA →
Dati di origine: PubChem CID 162394061 ↗
Informazioni sul modello: STL generato da MolGod · MolGod STL Exporter build 48804cd20b0d · generato il 2026-10-16
SHA-256 (STL): 3e6d792413b4b1f8bdab0d316da9a2169e0f2ae66ea8fd037ae466c8b463d6eb
MD5 (STL): be748ec932298af4ab481fa15a89cc93
Identificativo del modello: MG-STL-1159408-65-7
Trasformazione: Mesh a sfere e bastoncini MolGod Scientific
Modifiche: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: non ancora pubblicato

📄 Scarica il modello 3D (5 MB)📄 Scarica il modello 3D · ENGRAVED · C H F N O · (151 MB)

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