9,10-Secocholesta-5,7,10(19)-triene-3,25-diol,1-(hydroxymethyl)-, (1b,3a,5Z,7E)- (9CI) | 142508-68-7
9,10-Secocholesta-5,7,10(19)-triene-3,25-diol,1-(hydroxymethyl)-, (1b,3a,5Z,7E)- (9CI)
142508-68-7
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:9,10-Secocholesta-5,7,10(19)-triene-3,25-diol,1-(hydroxymethyl)-, (1b,3a,5Z,7E)- (9CI)结构式
名称和标识符
InChIKey |
PHNIFGLIGXOIQV-FFRMNYKRSA-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 -
- 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol,1-(hydroxymethyl)-, (1b,3a,5Z,7E)- (9CI)
- (1R,3Z,5R)-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
- (1beta,3alpha,5Z,7E)-1-(Hydroxymethyl)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol
- (1R,3R,5Z,7E)-1-(hydroxymethyl)-9,10-secocholesta-5,7,10-triene-3,25-diol
- 1-(Hydroxymethyl)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol (1beta,3alpha,5Z,7E)-
- 1-Hbdv D3
- 1-Hydroxymethyl-3-norhydroxy-3,25-dihydroxyvitamin D3
- 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, 1-(hydroxymethyl)-, (1beta,3alpha,5Z,7E)-
- LMST03020340
- (5Z,7E)-(1R,3R)-1-(hydroxymethyl)-9,10-seco-5,7,10,(19)-cholestatriene-3,25-diol
- (1R)-25-hydroxy-1-(hydroxymethyl)vitamin D3 / (1R)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
- 142508-68-7
- (1R)-25-Hydroxy-1-(hydroxymethyl)vitamin D3/(1R)-25-hydroxy-1-(hydroxymethyl)cholecalciferol
物化性质
计算特性
精确分子量 |
430.34469533g/mol |
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 |
430.34469533g/mol |
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 |
60.7Ų |
9,10-Secocholesta-5,7,10(19)-triene-3,25-diol,1-(hydroxymethyl)-, (1b,3a,5Z,7E)- (9CI)推荐生产厂家