Stearyl erucamide

CAS 10094-45-8  ·  C40H79NO  ·  MW 590.1 g/mol

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3D model Stearyl erucamide, CAS 10094-45-8, molecular formula C40H79NO, molar mass 590.1 g/mol

Model views

  • Stearyl erucamide (CAS 10094-45-8) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Stearyl erucamide (CAS 10094-45-8) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Stearyl erucamide (CAS 10094-45-8) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Stearyl erucamide (CAS 10094-45-8) – 2D structure, MolGod Viewer
    2D structure

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About Stearyl erucamide

Stearyl erucamide is a chemical compound registered under number CAS 10094-45-8, with the molecular formula C40H79NO, and a molar mass of 590.1 g/mol.

The molecule contains 121 atoms connected by 120 chemical bonds. The full systematic IUPAC name of this compound is (Z)-N-octadecyldocos-13-enamide. 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 = 18 (positive value, a lipophilic compound), polar surface area PSA = 29.1 Ų, 1 donors and 1 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 formulaC40H79NO
Molar mass590.1 g/mol
IUPAC(Z)-N-octadecyldocos-13-enamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIKeyFUSNPOOETKRESL-ZPHPHTNESA-N
logP (XLogP3)18
PSA29.1 Ų
HBD / HBA1 / 1
PubChem CIDCID 6436363 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Brak articles naukowych dla CAS 10094-45-8 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Stearyl erucamide · 10094-45-8 · 13-Docosenamide, N-octadecyl-, (13Z)- · Kemamide E 180 · 13-Docosenamide, N-octadecyl-, (Z)- · J5IF4W9060 · CRODAMIDE 212 · RefChem:889171 · (Z)-N-Octadecyldocos-13-enamide · 13-Docosenamide, N-octadecyl- · N-Octadecyl-13-docosenamide · EINECS 233-226-5 · stearylerucamide · UNII-J5IF4W9060 · CCRIS 8274
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.

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/6436363
  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)
Stearyl erucamide (CAS 10094-45-8), C40H79NO - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL previewDownload image

MG-STL-10094-45-8-ENGRAVED · 1,303,824 △ · 62 MB · SHA-256 dc1e89078aef5c6a

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Stearyl erucamide (CAS 10094-45-8), C40H79NO - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-10094-45-8-NORMAL · 50,432 △ · 2 MB · SHA-256 16abb0744fdd7a09

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Model
Stearyl erucamide · 10094-45-8
InChIKey
FUSNPOOETKRESL-ZPHPHTNESA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Stearyl erucamide (CAS 10094-45-8)
License & provenance record
Stearyl erucamide (CAS 10094-45-8) →
MolGod molecule record
Stearyl erucamide →
Source data
PubChem CID 6436363 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
16abb0744fdd7a097151fd448a30fd9753da387481033df223b6028c18eee101
MD5 (STL)
ca0db6816657e303d38d4cec51d7e7be
Model identifier
MG-STL-10094-45-8
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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