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) — volledige chemische dataset
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

Over 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 is een chemische verbinding, geregistreerd onder nummer CAS 9049-76-7, met de brutoformule C₃₁H₅₆O₂₂, en een molaire massa van 780.8 g/mol.

Het molecuul bevat 109 atomen verbonden door 112 chemische bindingen. De volledige systematische IUPAC-naam van deze verbinding is 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. Het interactieve 3D-model hierboven toont de ruimtelijke rangschikking van de atomen — u kunt het met de muis draaien, met het scrollwiel inzoomen en schakelen tussen de weergavemodi skelet / Ball & Stick / Space Fill.

Wat de fysisch-chemische eigenschappen betreft, de verdelingscoëfficiënt logP = -8.1 (negatieve waarde, hydrofiele verbinding), polair oppervlak PSA = 335 Å², 12 donoren en 22 waterstofbrugacceptoren. Deze parameters zijn cruciaal bij de beoordeling van de biobeschikbaarheid en de interactie met biomoleculen.

De chemische gegevens voor deze verbinding zijn afkomstig van PubChem (NIH NLM NCBI), een van de grootste chemische databanken ter wereld. Alle informatie wordt automatisch bijgewerkt en verrijkt met vertalingen van GHS-gevarenaanduidingen conform de CLP-verordening (EG 1272/2008). Het interactieve 3D-model en de beelden van de viewer zijn auteursrechtelijk beschermd (© MolGod.org) — gebruiksvoorwaarden: molgod.org/copyright/.

Fysisch-chemische eigenschappen

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 ↗

Wetenschappelijke literatuur

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

Synoniemen

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

Gegevensbronnen

📊 PubChem CID 24847857 — NIH
🔬 NIST WebBook — spectroscopie
🌐 Wikidata
💊 ChEMBL — bioactiviteit

Gerelateerde moleculen

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

📜 Licentie en herkomstPREDICTED 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

3D-model downloaden · ENGRAVED · C H O

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

3D-model downloaden

Model: 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
Licentie: CC BY-SA 4.0 International (bronrechten onbepaald — nog niet verleend)
Naamsvermelding: 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)
Licentie- en herkomstrecord: 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-molecuulrecord: 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 →
Brongegevens: PubChem CID 24847857 ↗
Modelinformatie: STL gegenereerd door MolGod · MolGod STL Exporter build 59d3f622957e · gegenereerd op 2026-10-08
SHA-256 (STL): 22fc56d67c994083fe8d0a5dceaee7559ca2ffbaf385fd44b436f590c6e8b872
MD5 (STL): 59499c7cf4990332cf63147205145236
Model-identificatie: MG-STL-9049-76-7
Transformatie: MolGod Scientific bal-en-staafmodel
Wijzigingen: PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons: nog niet gepubliceerd

📄 3D-model downloaden (2 MB)📄 3D-model downloaden · ENGRAVED · C H O · (61 MB)

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