1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a-tetramethyl-, (eR,1R,3aS,4E,7aR)- | 142508-67-6
1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a-tetramethyl-, (eR,1R,3aS,4E,7aR)-
142508-67-6
C28H46O3
430.66304
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a-tetramethyl-, (eR,1R,3aS,4E,7aR)-结构式
名称和标识符
InChIKey |
PHNIFGLIGXOIQV-OOQTXLTGSA-N |
Inchi |
InChI=1S/C28H46O3/c1-19(8-6-14-27(3,4)31)25-12-13-26-21(9-7-15-28(25,26)5)10-11-22-16-24(30)17-23(18-29)20(22)2/h10-11,19,23-26,29-31H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24-,25-,26+,28-/m1/s1 |
SMILES |
OC[C@H]1C[C@H](O)C/C(=C\C=C2\CCC[C@@]3([C@H](CC[C@@H]\23)[C@@H](CCCC(O)(C)C)C)C)/C1=C |
别名信息
- 英文别名 -
- 1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a-tetramethyl-, (eR,1R,3aS,4E,7aR)-
- (1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-(hydroxymethyl)-4-methylidenecyclohexan-1-ol
- 1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a
- (1S,3S,5Z,7E)-1-(hydroxymethyl)-9,10-secocholesta-5,7,10-triene-3,25-diol
- 1alpha-(Hydroxymethyl)-25-hydroxyvitamin D3
- 1-Hmhv D3
- 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, 1-(hydroxymethyl)-, (1alpha,3beta,5Z,7E)-
- 142508-67-6
- (5Z,7E)-(1S,3S)-1-(hydroxymethyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
- (1S)-25-Hydroxy-1-(hydroxymethyl)vitamin D3/(1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
- LMST03020341
- (1S)-25-hydroxy-1-(hydroxymethyl)vitamin D3 / (1S)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
物化性质
实验特性
折射率 |
1.544 |
沸点 |
575°C at 760 mmHg |
闪点 |
240.2°C |
密度 |
1.05 |
计算特性
精确分子量 |
430.344695 |
氢键供体数量 |
3 |
氢键受体数量 |
3 |
可旋转化学键数量 |
7 |
同位素质量 |
430.344695 |
重原子数量 |
31 |
复杂度 |
703 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
6 |
不确定原子立构中心数量 |
0 |
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) |
5.3 |
拓扑分子极性表面积 |
60.7 |
1H-Indene-1-pentanol,octahydro-4-[(2Z)-2-[(3S,5S)-5-hydroxy-3-(hydroxymethyl)-2-methylenecyclohexylidene]ethylidene]-a,a,e,7a-tetramethyl-, (eR,1R,3aS,4E,7aR)-推荐生产厂家