1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)- | 114694-09-6
1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-
114694-09-6
C29H48O3
444.68962
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-结构式
名称和标识符
InChIKey |
NXSMZYQLQNEMOK-JSGLYZFWSA-N |
Inchi |
InChI=1S/C29H48O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h12-13,20,24-27,30-32H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13-/t20-,24-,25-,26+,27+,29-/m1/s1 |
SMILES |
CC(CCCCC[C@H]([C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C[C@H](O)C/3=C)/CCC[C@]12C)C)(C)O |
别名信息
- 英文别名 -
- (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(8-hydroxy-8-methylnonan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-y
- 1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-
- 24,24-dihomo-1,25-dihydroxycholecalciferol
- (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-(7-hydroxy-1,7-dimethyl-octyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
- 1,3-Cyclohexanediol, 4-methylene-5-((octahydro-1-(7-hydroxy-1,7-dimethyloctyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R-(1alpha(R*),3abeta,4E(1R*,3S*,5Z),7aalpha))-
- 24,24-Dihomo-1,25-dihydroxyvitamin D3
- MC 1147
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-8-hydroxy-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- (5Z,7E)-(1S,3R)-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
- LMST03020421
- PRI 1890
- 24,24-Dihomo-1,25-dihydroxycholecalciferol
- 1alpha,25-dihydroxy-24a,24b-dihomovitamin D3 / 1alpha,25-dihydroxy-24a,24b-dihomocholecalciferol
- 114694-09-6
物化性质
实验特性
折射率 |
1.542 |
沸点 |
586.2°Cat760mmHg |
闪点 |
242.4°C |
密度 |
1.04 |
计算特性
精确分子量 |
444.360345 |
氢键供体数量 |
3 |
氢键受体数量 |
3 |
可旋转化学键数量 |
8 |
同位素质量 |
444.360345 |
重原子数量 |
32 |
复杂度 |
718 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
5 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
2 |
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) |
6.2 |
拓扑分子极性表面积 |
60.7 |
1,3-Cyclohexanediol,4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-7-hydroxy-1,7-dimethyloctyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-,(1R,3S,5Z)-推荐生产厂家