Heterophyllin B

Name: Heterophyllin B (CAS 145459-19-4) ——完整化学数据集
Creator: MolGod.org
License: https://molgod.org/copyright/#data

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

模型视图

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3D骨架模型
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二维结构

关于 Heterophyllin B

Heterophyllin B 是一种化学品，登记号为 CAS 145459-19-4，分子式为 C₄₀H₅₈N₈O₈，摩尔质量为 778.9 g/mol。

该分子包含 114 个原子，通过 118 个化学键连接。该化合物的完整系统 IUPAC 名称为 (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。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 = 2.3 (正值，亲脂性化合物)，极性表面积 PSA = 206 Å²，5 个氢键供体和 8 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	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 ↗

科学文献

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

数据来源

📊 PubChem CID 102022989 — NIH
🔬 NIST WebBook — 光谱
🌐 Wikidata
💊 ChEMBL — 生物活性

📜 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.

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

下载 3D 模型 · ENGRAVED · C H N O

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

下载 3D 模型

模型: Heterophyllin B · 145459-19-4
InChIKey: KYAVLJJQNUHRMR-PPLFBOPFSA-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 — Heterophyllin B (CAS 145459-19-4)
许可与来源记录: Heterophyllin B (CAS 145459-19-4) →
MolGod 分子记录: Heterophyllin B →
源数据: PubChem CID 102022989 ↗
模型信息: 由 MolGod 生成的 STL · MolGod STL Exporter build 48804cd20b0d · 生成于 2026-10-14
SHA-256 (STL): fbce0bcbebd35f991863f8775ae9a6bae75491a71cd921907711f8213bdb2387
MD5 (STL): 78d5529a0ab81936840f094e169e61f3
模型标识符: MG-STL-145459-19-4
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 N O · (65 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。