5-氯-2-乙氧基苯甲酸 | 56142-94-0
5-氯-2-乙氧基苯甲酸
(24R)-24-Hydroxycalcitriol
56142-94-0
C27H44O4
432.63586
名称和标识符
InChIKey |
WFZKUWGUJVKMHC-UKBUZQLGSA-N |
Inchi |
InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1 |
SMILES |
CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C |
别名信息
- 英文别名 -
- 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-,(1R,3R,5Z)-
- (24R)?-?24-?Hydroxycalcitriol
- (24R)
- (24R)-24-Hydroxycalcitriol
- (24R)-1(ALPHA),24,25-TRIHYDROXYVITAMIN D3*
- 1,3-Cyclohexanediol,5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene
- (1alpha,24R,25)-trihydroxy-Vitamin D3
- (1S,3R,5Z,7E,24R,25)-9,10-secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
- (24R)-24-Hydroxycalcitriol
- 1,24R,25-trihydroxyvitamin D3
- 1alpha,24R,25(OH)3D3
- 1alpha,24R,25-trihydroxycholecalciferol
- 1alpha,24R,25-trihydroxyvitamin D3
- calcitetrol
- Ro 21-7729
- CHEMBL3351075
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- 9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol, (1-alpha,3-beta,5Z,7E,24R)-
- (1-alpha,3-beta,5Z,7E,24R)-10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
- MFCD02683432
- Q27120799
- SCHEMBL21408960
- 24-Hydroxycalcitriol
- C18231
- 1-alpha,24(R),25-Trihydroxyvitamin D3
- LMST03020686
- 56142-94-0
- DTXSID801305253
- 1-alpha,24R,25-Trihydroxyvitamin D3
- CHEBI:47799
- (24R)-1alpha,24,25-Trihydroxyvitamin D3
- (1-alpha,3-beta,5Z,7E,24R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,24,25-tetrol
物化性质
实验特性
LogP |
4.67550 |
PSA |
80.92000 |
计算特性
精确分子量 |
432.32396 |
氢键供体数量 |
4 |
氢键受体数量 |
4 |
可旋转化学键数量 |
6 |
同位素质量 |
432.32396 |
重原子数量 |
31 |
复杂度 |
721 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
7 |
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) |
3.9 |
拓扑分子极性表面积 |
80.9 |
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