| InChIKey | ZTQSADJAYQOCDD-UAQOTDPRSA-N |
| Inchi | 1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,44+,45-,46-,47+/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(C([H])([H])[H])(C([H])([H])[H])[C@]3([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])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])/C(/[H])=C(\C([H])([H])[H])/C([H])([H])[H])O[C@@]3([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[C@@]4([H])[C@]([H])([C@]([H])([C@@]([H])(C([H])([H])O4)O[H])O[H])O[H])O3)O[H])O[H])O[H])[C@]21[H])O[C@@]1([H])[C@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[H])O[H])O[H] |
| LogP | 0.61230 |
| PSA | 277.91000 |
| 颜色与性状 | White powder |
| 密度 | 1.36 |
| 精确分子量 | 916.54000 |
| 氢键供体数量 | 11 |
| 氢键受体数量 | 17 |
| 可旋转化学键数量 | 12 |
| 同位素质量 | 916.53955108 g/mol |
| 重原子数量 | 64 |
| 复杂度 | 1630 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 18 |
| 不确定原子立构中心数量 | 6 |
| 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） | 1.9 |
| 互变异构体数量 | 无 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 278 |
| 分子量 | 917.1 |
1.
Converting ginsenosides from stems and leaves of Panax notoginseng by microwave processing and improving their anticoagulant and anticancer activities
Yuan Qu,Hui-Ying Liu,Xiao-Xi Guo,Yan Luo,Cheng-Xiao Wang,Jiang-Hua He,Tian-Rui Xu,Ye Yang,Xiu-Ming Cui RSC Adv. 2018 8 40471
SMILES
CC(C)=CCC[C@](O[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](OC)[C@@H](O)[C@H](O)CO2)O1)(C)C3C4[C@@](CC3)(C)C5C(C[C@@H]4O)[C@]6(C)C(CC5)C(C)(C)C(O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)CC6
