CID 92041135

CAS 29894-35-7  ·  C27H52O9  ·  MW 520.7 g/mol

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3D model CID 92041135, CAS 29894-35-7, molecular formula C27H52O9, molar mass 520.7 g/mol
About CID 92041135

CID 92041135 is a chemical compound registered under number CAS 29894-35-7, with the molecular formula C27H52O9, and a molar mass of 520.7 g/mol.

The molecule contains 88 atoms connected by 87 chemical bonds. The full systematic IUPAC name of this compound is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] 12-hydroxyoctadec-9-enoate. 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, the partition coefficient logP = 3.2 (positive value, a lipophilic compound), polar surface area PSA = 146 Ų, 5 donors and 9 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 formulaC27H52O9
Molar mass520.7 g/mol
IUPAC[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] 12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(CC=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O)O
InChIKeyHUXYPHWJPJYMBC-UHFFFAOYSA-N
logP (XLogP3)3.2
PSA146 Ų
HBD / HBA5 / 9
PubChem CIDCID 92041135 ↗
Scientific literature

Brak articles naukowych dla CAS 29894-35-7 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
29894-35-7 · [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] 12-hydroxyoctadec-9-enoate · HUXYPHWJPJYMBC-UHFFFAOYSA-N · POLYGLYCERYL-3 POLYRICINOLEATE
Data sources
Related molecules
📜 License & provenancePREDICTED 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.

5 stereo element(s) undefined in the source record (4 stereocentre(s), 1 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
  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/92041135
  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)
CID 92041135 (CAS 29894-35-7), C27H52O9 - 3D ball-and-stick molecular model, engraved element symbols (C H O), MolGod STL previewDownload image

MG-STL-29894-35-7-ENGRAVED · 1,003,342 △ · 48 MB · SHA-256 c5b21be1df892da5

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CID 92041135 (CAS 29894-35-7), C27H52O9 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-29894-35-7-NORMAL · 36,704 △ · 2 MB · SHA-256 fa1678a843ae74b7

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Model
CID 92041135 · 29894-35-7
InChIKey
HUXYPHWJPJYMBC-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — CID 92041135 (CAS 29894-35-7)
License & provenance record
CID 92041135 (CAS 29894-35-7) →
MolGod molecule record
CID 92041135 →
Source data
PubChem CID 92041135 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
fa1678a843ae74b7a629fe8cf36e90e2aae235fa0c7c920a2f8ab121f8c98208
MD5 (STL)
29e55c9158c8c36df2cddb3fe0b71a9d
Model identifier
MG-STL-29894-35-7
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

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

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