Taurochenodeoxycholate-3-sulfate | 67030-59-5
Taurochenodeoxycholate-3-sulfate
67030-59-5
C26H45NO9S2
579.7668
名称和标识符
InChIKey |
GLVWZDCWCRWVFM-RZGYGYJVSA-N |
Inchi |
1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20?,21?,22-,24?,25+,26-/m1/s1 |
SMILES |
S(=O)(=O)(O[H])O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])[C@]([H])(C1([H])C2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])S(=O)(=O)O[H])=O)C([H])([H])C([H])([H])C21[H])O[H] |
别名信息
- 英文别名 -
- 2-[[(3a,5b,7a)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]amino]-ethanesulfonic acid
- Taurochenodeoxycholate-3-sulfate
- TCDCS
- Taurochenodeoxycholate-3-sulfate conjugate
- 67030-59-5
- NS00121649
- 2-[[(4R)-4-[(3R,5R,7R,10S,13R,17R)-7-hydroxy-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
- DTXSID30985917
- 7-Hydroxy-N-(2-sulfoethyl)-3-(sulfooxy)cholan-24-imidic acid
- Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)amino)-, (S)-
物化性质
实验特性
计算特性
精确分子量 |
579.25375 |
氢键供体数量 |
4 |
氢键受体数量 |
9 |
可旋转化学键数量 |
9 |
同位素质量 |
579.25357436g/mol |
重原子数量 |
38 |
复杂度 |
1090 |
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 |
3 |
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) |
3.2 |
拓扑分子极性表面积 |
184 |
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