Heterophyllin B

CAS 145459-19-4 · C₄₀H₅₈N₈O₈ · MW 778.9 g/mol

Model views

ball-and-stick 3D model
skeletal 3D model
space-filling 3D model
2D structure

About Heterophyllin B

Heterophyllin B is a chemical compound registered under number CAS 145459-19-4, with the molecular formula C₄₀H₅₈N₈O₈, and a molar mass of 778.9 g/mol.

The molecule contains 114 atoms connected by 118 chemical bonds. The full systematic IUPAC name of this compound is (3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone. 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 = 2.3 (positive value, a lipophilic compound), polar surface area PSA = 206 Å², 5 donors and 8 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 formula	C₄₀H₅₈N₈O₈
Molar mass	778.9 g/mol
IUPAC	(3S,9S,15S,24S,27S,30S)-24-benzyl-27-[(2S)-butan-2-yl]-15-(2-methylpropyl)-1,7,13,16,19,22,25,28-octazatetracyclo[28.3.0.03,7.09,13]tritriacontane-2,8,14,17,20,23,26,29-octone
SMILES	`CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CC(C)C)CC5=CC=CC=C5`
InChIKey	`KYAVLJJQNUHRMR-PPLFBOPFSA-N`
logP (XLogP3)	2.3
PSA	206 Å²
HBD / HBA	5 / 8
PubChem CID	CID 102022989 ↗

Scientific literature

Brak articles naukowych dla CAS 145459-19-4 w PubMed / OpenAlex / Semantic Scholar.

Data sources

📊 PubChem CID 102022989 — NIH
🔬 NIST WebBook — spectroscopy
🌐 Wikidata
💊 ChEMBL — bioactivity

Related molecules

Benomyl (CAS 17804-35-2) CAS 17804-35-2 · C14H18N4O3 α-chlorotoluene (CAS 100-44-7) CAS 100-44-7 · C7H7Cl Thiacloprid (CAS 111988-49-9) CAS 111988-49-9 · C10H9ClN4S 1-bromopropane (CAS 106-94-5) CAS 106-94-5 · C3H7Br (R)-p-mentha-1,8-diene; d-limonene (CAS 5989-27-5) CAS 5989-27-5 · C10H16 Perfluorooctane sulfonic acid (CAS 2795-39-3) CAS 2795-39-3 · C₈F₁₇KO₃S

📜 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

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/102022989
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

Heterophyllin B (CAS 145459-19-4), C40H58N8O8 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL preview

MG-STL-145459-19-4-ENGRAVED · 1,367,010 △ · 65 MB · SHA-256 1e6264edabf202bf

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Heterophyllin B (CAS 145459-19-4), C40H58N8O8 - 3D ball-and-stick molecular model, MolGod STL preview

MG-STL-145459-19-4-NORMAL · 48,864 △ · 2 MB · SHA-256 fbce0bcbebd35f99

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Model: Heterophyllin B · 145459-19-4
InChIKey: KYAVLJJQNUHRMR-PPLFBOPFSA-N
License: CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution: MolGod Scientific — Heterophyllin B (CAS 145459-19-4)
License & provenance record: Heterophyllin B (CAS 145459-19-4) →
MolGod molecule record: Heterophyllin B →
Source data: PubChem CID 102022989 ↗
Model information: STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL): fbce0bcbebd35f991863f8775ae9a6bae75491a71cd921907711f8213bdb2387
MD5 (STL): 78d5529a0ab81936840f094e169e61f3
Model identifier: MG-STL-145459-19-4
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

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