HCID41317

9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid

9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

C21H26O3326.4 g/molCAS 419534-31-9

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IDENTITY

结构与身份

标准SMILES: COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-UHFFFAOYSA-N
分子式: C21H26O3
平均分子量: 326.4 g/mol
单同位素质量: 326.18819469

COMPUTED

结构计算性质

已同步

XLogP: 6.1
极性表面积: 46.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 6
重原子: 24
形式电荷: 0
复杂度: 539

ALIASES

名称与别名

共 25 条

9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid419534-31-99-cis-Acitretin9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acidIsoacitretin;Ro 13-76529-cisAcitretin13-cisAcitretin2,4,6,8-Nonatetraenoicacid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2Z,4E,6E,8E)-orb1224698SCHEMBL2280089CHEMBL3186098SCHEMBL29883491DTXSID10860677IHUNBGSDBOWDMA-UHFFFAOYSA-NHMS3370M03HMS3654J19HMS3744I21SSB63053AKOS030228521AB07538

REACTIONS

参与反应

12 条

uspto-grants-1980_09 · 10.6084/m9.figshare.5104873.v1 · US04224244

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04532355

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uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04532355

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uspto-grants-1987_04 · 10.6084/m9.figshare.5104873.v1 · US04656310

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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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