MDL | MFCD00270741 |
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InChIKey | OFIBQNGDYNGUEZ-OBXRUURASA-N |
Inchi | 1S/C31H38N4O6S/c36-27(15-6-5-14-26-28-25(18-42-26)33-30(39)35-28)32-16-8-7-13-24(29(37)38)34-31(40)41-17-23-21-11-3-1-9-19(21)20-10-2-4-12-22(20)23/h1-4,9-12,23-26,28H,5-8,13-18H2,(H,32,36)(H,34,40)(H,37,38)(H2,33,35,39)/t24-,25-,26-,28-/m0/s1 |
SMILES | S1C([H])([H])[C@@]2([H])[C@@]([H])([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])C(=O)OC([H])([H])C1([H])C3=C([H])C([H])=C([H])C([H])=C3C3=C([H])C([H])=C([H])C([H])=C13)=O)N([H])C(N2[H])=O |
水溶性 | Slightly soluble in water and dimethyl sulfoxide. |
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氢键供体数量 | 5 |
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氢键受体数量 | 7 |
可旋转化学键数量 | 15 |
重原子数量 | 42 |
复杂度 | 946 |
拓扑分子极性表面积 | 171 |
WGK Germany | 3 |
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安全术语 | S22;S24/25 |
安全说明 | S22;S24/25 |
危险品运输编号 | NONH for all modes of transport |
FLUKA BRAND F CODES | 10 |
Reaxys RN | 9977390 |
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SMILES
O=C(NCCCCC(C(O)=O)NC(=O)OCC1C2C(=CC=CC=2)C3C1=CC=CC=3)CCCCC4C5C(CS4)NC(=O)N5