| MDL | MFCD00003673 |
| InChIKey | KXGVEGMKQFWNSR-LLQZFEROSA-N |
| Inchi | 1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
| SMILES | O([H])[C@@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])[C@]21C([H])([H])[H])O[H] |
| BRN | 3219882 |
| LogP | 4.47790 |
| PSA | 77.76000 |
| Merck | 2899 |
| 折射率 | 1.4460 (estimate) |
| 水溶性 | 0.24 g/L (15 ºC) |
| 沸点 | 437.26°C (rough estimate) |
| 熔点 | 171-174 °C (lit.) |
| 蒸气压 | 0.0±3.3 mmHg at 25°C |
| 闪点 | 9℃ |
| 溶解度 | 0.24 g/L (15°C) |
| 浓度 | 500 μg/mL in methanol |
| 颜色与性状 | Powder |
| 稳定性 | Stable. Combustible. Incompatible with strong oxidizing agents. |
| 溶解性 | 在15℃时的溶解度（g/L） |
| 敏感性 | 对湿度敏感 |
| 酸度系数(pKa) | 5.15(at 20℃) |
| 比旋光度 | 55 º (c=1, EtOH) |
| 光学活性 | [α]20/D +54±1°, c = 1% in ethanol |
| 密度 | 0.9985 (rough estimate) |
| 精确分子量 | 392.29300 |
| 氢键供体数量 | 3 |
| 氢键受体数量 | 4 |
| 可旋转化学键数量 | 4 |
| 同位素质量 | 392.293 |
| 重原子数量 | 28 |
| 复杂度 | 605 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 10 |
| 不确定原子立构中心数量 | 0 |
| 确定化学键立构中心数量 | 0 |
| 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） | 4.9 |
| 互变异构体数量 | 无 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 77.8 |
| 分子量 | 392.6 |
| EINECS | 201-478-5 |
1.
Cadmium deoxycholate: a new and efficient precursor for highly luminescent CdSe nanocrystals
Arkajyoti Chakrabarty,Sayantan Chatterjee,Uday Maitra J. Mater. Chem. C 2013 1 2136
2.
Synthesis, photophysical properties and anticancer activity of micro-environment sensitive amphiphilic bile acid dendrimers
Devaraj Anandkumar,Rathinam Raja,Perumal Rajakumar RSC Adv. 2016 6 25808
3.
Cholate-interspersed porphyrin–anthraquinone conjugates: Photonuclease activity of large sized, ‘tweezer-like’ molecules
Goverdhan Mehta,Sengodagounder Muthusamy,Bhaskar G. Maiya,*S. Arounaguiri J. Chem. Soc. Perkin Trans. 1 1999 2177
4.
Synthesis and biological evaluation of bile acid dimers linked with 1,2,3-triazole and bis-β-lactam
Namdev S. Vatmurge,Braja G. Hazra,Vandana S. Pore,Fazal Shirazi,Mukund V. Deshpande,Sreenath Kadreppa,Samit Chattopadhyay,Rajesh G. Gonnade Org. Biomol. Chem. 2008 6 3823
5.
Tuning the biomimetic performances of 4-hydroxyproline-containing cyclic peptoids
R. Schettini,C. Costabile,G. Della Sala,J. Buirey,M. Tosolini,P. Tecilla,M. C. Vaccaro,I. Bruno,F. De Riccardis,I. Izzo Org. Biomol. Chem. 2018 16 6708
6.
Impact of dietary fibers [methyl cellulose, chitosan, and pectin] on digestion of lipids under simulated gastrointestinal conditions
Mauricio Espinal-Ruiz,Fabián Parada-Alfonso,Luz-Patricia Restrepo-Sánchez,Carlos-Eduardo Narváez-Cuenca,David Julian McClements Food Funct. 2014 5 3083
7.
Design and synthesis of new bile acid-based macrocycles
Uday Maitra,S. Balasubramanian J. Chem. Soc. Perkin Trans. 1 1995 83
8.
Design and synthesis of new bile acid-based macrocycles
Uday Maitra,S. Balasubramanian J. Chem. Soc. Perkin Trans. 1 1995 83
9.
Salts of (+)-deoxycholic acid with amines: structure, thermal stability, kinetics of salt formation, decomposition and chiral resolution
Ayesha Jacobs,Nikoletta B. Báthori,Luigi R. Nassimbeni,Baganetsi K. Sebogisi CrystEngComm 2013 15 931
10.
Carbohydrate-based amphiphilic nano delivery systems for cancer therapy
Kegang Liu,Xiaohua Jiang,Patrick Hunziker Nanoscale 2016 8 16091
| PubChemId | 24893692 |
| Reaxys RN | 3219882 |
| Beilstein | 3219882 |
物理化学性质
熔点 172-178 ºC
比旋光度 55 º (C=1, ETOH)
WATER SOLUBILIT 0.24 G/L (15 ºC)
产品用途
用作利胆药
应用领域
化学品安全说明书(MSDS)
储运特性
