HRID27857
uspto-grants-1980_09
作为反应物
uspto-grants-1980_09 · 10.6084/m9.figshare.5104873.v1 · US04224244
查看条件与参与物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
- XLogP
- 6.1
- 极性表面积
- 46.5 Ų
- 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
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
HRID138994
Training data from https://doi.org/10.1039/C8SC04228D (9/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
查看条件与参与物HRID290653
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D
查看条件与参与物HRID371529
uspto-grants-1985_07
作为反应物
uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04532355
查看条件与参与物HRID371537
uspto-grants-1985_07
作为反应物
uspto-grants-1985_07 · 10.6084/m9.figshare.5104873.v1 · US04532355
查看条件与参与物HRID542344
uspto-grants-1987_04
作为反应物
uspto-grants-1987_04 · 10.6084/m9.figshare.5104873.v1 · US04656310
查看条件与参与物HRID826099
Test data from https://doi.org/10.1039/C8SC04228D
作为反应物
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
查看条件与参与物HRID1229098
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
作为反应物
Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D
查看条件与参与物