2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol

Name: 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

CAS 9049-76-7 · C₃₁H₅₆O₂₂ · MW 780.8 g/mol

关于 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol

2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol 是一种化学品，登记号为 CAS 9049-76-7，分子式为 C₃₁H₅₆O₂₂，摩尔质量为 780.8 g/mol。

该分子包含 109 个原子，通过 112 个化学键连接。该化合物的完整系统 IUPAC 名称为 5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol。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，分配系数 logP = -8.1 (负值，亲水性化合物)，极性表面积 PSA = 335 Å²，12 个氢键供体和 22 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 formula	C₃₁H₅₆O₂₂
Molar mass	780.8 g/mol
IUPAC	5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
SMILES	`CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCC(C)(CO)O)O)O)O)O`
InChIKey	`VYIPQJQYDCRXMM-UHFFFAOYSA-N`
logP (XLogP3)	-8.1
PSA	335 Å²
HBD / HBA	12 / 22
PubChem CID	CID 24847857 ↗

科学文献

Brak articles naukowych dla CAS 9049-76-7 w PubMed / OpenAlex / Semantic Scholar.

同义词

102511-23-9 · RefChem:1063954 · DTXCID501336748 · 9049-76-7 · Hydroxypropyl starch ether · VYIPQJQYDCRXMM-UHFFFAOYSA-N · MFCD00081709 · SY257550 · Hydroxypropyl starch ether pound HPS pound(c)

数据来源

📊 PubChem CID 24847857 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

相关分子

Water (CAS 7732-18-5) CAS 7732-18-5 · H2O Potassium (CAS 7440-09-7) CAS 7440-09-7 · K Cadmium hydroxide (CAS 21041-95-2) CAS 21041-95-2 · CdH₂O₂ Ammonia, anhydrous (CAS 7664-41-7) CAS 7664-41-7 · H3N Capsaicin (CAS 404-86-4) CAS 404-86-4 · C18H27NO3 2,3-epoxypropan-1-ol (CAS 556-52-5) CAS 556-52-5 · C3H6O2

📜 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

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 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.

21 stereo element(s) undefined in the source record (21 stereocentre(s), 0 double-bond E/Z) were assigned arbitrarily; the model shows one stereoisomer only, which may not be the naturally occurring or commercial form.

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/24847857
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

2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7), C31H56O22 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL preview

MG-STL-9049-76-7-ENGRAVED · 1,278,596 △ · 61 MB · SHA-256 bf79133e29d42e33

下载 3D 模型 · ENGRAVED · C H O

MG-STL-9049-76-7-NORMAL · 45,632 △ · 2 MB · SHA-256 22fc56d67c994083

下载 3D 模型

模型: 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol · 9049-76-7
InChIKey: VYIPQJQYDCRXMM-UHFFFAOYSA-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 — 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7)
许可与来源记录: 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol (CAS 9049-76-7) →
MolGod 分子记录: 2-O-(2,3-Dihydroxy-2-methylpropyl)-4-O-methylhexopyranosyl-(1->4)-(4-O-methylhexopyranosyl-(1->6))hexopyranosyl-(1->5)-2,6-anhydro-1-deoxyheptitol →
源数据: PubChem CID 24847857 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 59d3f622957e · 生成于 2026-10-08
SHA-256 (STL): 22fc56d67c994083fe8d0a5dceaee7559ca2ffbaf385fd44b436f590c6e8b872
MD5 (STL): 59499c7cf4990332cf63147205145236
模型标识符: MG-STL-9049-76-7
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: 尚未发布

📄 下载 3D 模型 (2 MB)📄 下载 3D 模型 · ENGRAVED · C H O · (61 MB)

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。