MDL | MFCD07772296 |
---|---|
InChIKey | TXGZJQLMVSIZEI-KDCQKBODSA-N |
Inchi | 1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21?,23?,28?,29+,30+,31?/m0/s1 |
SMILES | O=C1C([H])=C2C3(C([H])=C(C#N)C(C(C([H])([H])[H])(C([H])([H])[H])C3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])C3(C(=O)O[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]3([H])C21[H])=O)C([H])([H])[H] |
沸点 | 632.9℃/760mmHg |
---|---|
密度 | 1.18 |
氢键供体数量 | 1 |
---|---|
氢键受体数量 | 5 |
可旋转化学键数量 | 1 |
重原子数量 | 36 |
复杂度 | 1200 |
拓扑分子极性表面积 | 95.2 |
SMILES
N#CC1=C[C@]2(C)C3[C@](CC[C@H]2C(C)(C)C1=O)(C)[C@@]4(C)[C@H](C(=O)C=3)[C@H]5[C@](C(O)=O)(CCC(C)(C)C5)CC4