InChIKey | QRGRAFPOLJOGRV-ZBTXJKEMSA-N |
---|---|
Inchi | 1S/C43H68O22/c1-17-11-42-9-5-22-40(2,7-4-8-41(22,3)39(57)64-37-32(56)29(53)26(50)20(13-45)60-37)23(42)6-10-43(17,16-42)65-38-34(63-36-31(55)28(52)25(49)19(12-44)59-36)33(27(51)21(14-46)61-38)62-35-30(54)24(48)18(47)15-58-35/h18-38,44-56H,1,4-16H2,2-3H3/t18?,19?,20?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40+,41?,42?,43-/m0/s1 |
SMILES | O(C1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O1)O[H])OC1([H])C([H])(C([H])(C([H])(C([H])([H])O1)O[H])O[H])O[H])OC1([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O1)O[H])O[H])O[H])[C@@]12C(=C([H])[H])C([H])([H])C3(C([H])([H])C([H])([H])C4([H])C(C(=O)OC5([H])C([H])(C([H])(C([H])(C([H])(C([H])([H])O[H])O5)O[H])O[H])O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C1([H])[H])C2([H])[H] |
LogP | -4.47480 |
---|---|
PSA | 353.90000 |
溶解度 | 几乎不溶 (0.037 g/L) (25 ºC), |
密度 | 1.57±0.1 g/cm3 (20 ºC 760 Torr), |
精确分子量 | 936.42000 |
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氢键供体数量 | 13 |
氢键受体数量 | 22 |
可旋转化学键数量 | 12 |
重原子数量 | 65 |
复杂度 | 1710 |
拓扑分子极性表面积 | 354 |