Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI) | 126532-33-0
Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI)
16-Hydroxyisotretinoin
126532-33-0
C20H28O3
316.4345
名称和标识符
InChIKey |
GIEPJVBJRPHMTO-FCKHSPHMSA-N |
Inchi |
1S/C20H28O3/c1-15(7-5-8-16(2)13-19(22)23)10-11-18-17(3)9-6-12-20(18,4)14-21/h5,7-8,10-11,13,21H,6,9,12,14H2,1-4H3,(H,22,23)/b8-5+,11-10+,15-7+,16-13+ |
SMILES |
O([H])C([H])([H])C1(C([H])([H])[H])C(/C(/[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(\[H])/C(=C(\[H])/C(=O)O[H])/C([H])([H])[H])/C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H] |
别名信息
- 中文别名 -
- Retinoic acid,16-hydroxy-, 13-cis-(?脿)- (9CI)
- 英文别名 -
- (2Z,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- 16-hydroxyisotretinoin
- 13-cis-(+-)-16-Hydroxyretinoic acid
- 16-Hydroxy-isotretinoin
- Retinoic acid, 16-hydroxy-, 13-cis-(+-)-
- 16-hydroxyretinoic acid
- 16-hydroxy-all-trans-retinoic acid
- (2E,4E,6E,8E)-9-[6-(hydroxymethyl)-2,6-dimethylcyclohex-1-en-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
- all-trans-16-hydroxyretinoic acid
- CHEBI:139256
- 126532-33-0
- 16-Hydroxyisotretinoin
物化性质
计算特性
精确分子量 |
316.20384475g/mol |
氢键供体数量 |
2 |
氢键受体数量 |
3 |
可旋转化学键数量 |
6 |
同位素质量 |
316.20384475g/mol |
重原子数量 |
23 |
复杂度 |
588 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
4 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
4.5 |
拓扑分子极性表面积 |
57.5 |
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