Tri-GalNAc(OAc)3 TFA

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

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3D模型Tri-GalNAc(OAc)3 TFA，CAS 1159408-65-7，分子式C81H129F3N10O38, 摩尔质量 1907.9 g/mol
关于 Tri-GalNAc(OAc)3 TFA

Tri-GalNAc(OAc)3 TFA 是一种化学品，登记号为 CAS 1159408-65-7，分子式为 C81H129F3N10O38，摩尔质量为 1907.9 g/mol。

该分子包含 261 个原子，通过 262 个化学键连接。 该化合物的完整系统 IUPAC 名称为 [(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。 上方的交互式 3D 模型可查看原子的空间排列——您可以用鼠标旋转、用滚轮缩放，并在骨架 / 球棍 (Ball & Stick) / 空间填充 (Space Fill) 显示模式之间切换。

在理化性质方面， 极性表面积 PSA = 645 Ų，11 个氢键供体和 42 个氢键受体。 这些参数对于评估生物利用度以及与生物分子的相互作用至关重要。

该化合物的化学数据来自 PubChem（NIH NLM NCBI），全球最大的化学数据库之一。所有信息均自动更新，并附有符合 CLP 法规（EC 1272/2008）的 GHS 危险说明翻译。交互式3D模型和查看器图像受版权保护（© MolGod.org）——使用条款：molgod.org/copyright/。

理化性质
Molecular formulaC81H129F3N10O38
Molar mass1907.9 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
SMILESCC(=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
InChIKeyZQQFLUVDYMPTBZ-QBHSIBJISA-N
logP (XLogP3)—
PSA645 Ų
HBD / HBA11 / 42
PubChem CIDCID 162394061 ↗
科学文献

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

同义词
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
数据来源
相关分子
📜 许可与来源PREDICTED 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
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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)
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下载图片

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

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

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

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模型
Tri-GalNAc(OAc)3 TFA · 1159408-65-7
InChIKey
ZQQFLUVDYMPTBZ-QBHSIBJISA-N
许可协议
CC BY-SA 4.0 International (来源权利 未确定 — 尚未授予)
署名
MolGod Scientific — Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7)
许可与来源记录
Tri-GalNAc(OAc)3 TFA (CAS 1159408-65-7) →
MolGod 分子记录
Tri-GalNAc(OAc)3 TFA →
源数据
PubChem CID 162394061 ↗
模型信息
由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-16
SHA-256 (STL)
3e6d792413b4b1f8bdab0d316da9a2169e0f2ae66ea8fd037ae466c8b463d6eb
MD5 (STL)
be748ec932298af4ab481fa15a89cc93
模型标识符
MG-STL-1159408-65-7
转换
MolGod Scientific 球棍模型网格
更改
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
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本许可适用于 MolGod 创建的 STL 网格，不自动适用于第三方源材料。

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