MDL | MFCD00076478 |
---|---|
InChIKey | YRALAIOMGQZKOW-HYAOXDFASA-N |
Inchi | 1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1 |
SMILES | S(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(N([H])[C@]([H])(C(N([H])[C@]([H])(C(N([H])[H])=O)C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)C([H])([H])C(=O)O[H])=O)N([H])C([C@]([H])(C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)N([H])C(C([H])([H])N([H])C([C@]([H])([C@@]([H])(C([H])([H])[H])O[H])N([H])C([C@]([H])(C([H])([H])C1C([H])=C([H])C(=C([H])C=1[H])OS(=O)(=O)O[H])N([H])C([C@]([H])(C([H])([H])C(=O)O[H])N([H])C([C@]([H])(C([H])([H])C([H])([H])C(N([H])[H])=O)N([H])C([C@]1([H])C([H])([H])C([H])([H])C(N1[H])=O)=O)=O)=O)=O)=O)=O)=O |
LogP | 1.81300 |
---|---|
PSA | 585.08000 |
Merck | 13,2015 |
沸点 | No data available |
熔点 | 224-226° (dec) |
闪点 | No data available |
溶解度 | 0.05 M ammonium hydroxide: 1 mg/mL, clear, colorless |
颜色与性状 | 不确定 |
溶解性 | 0.05 M ammonium hydroxide: 1 mg/mL, clear, colorless |
比旋光度 | D20 -26° (c = 1 in DMF) |
精确分子量 | 1351.45000 |
---|---|
氢键供体数量 | 17 |
氢键受体数量 | 22 |
可旋转化学键数量 | 38 |
同位素质量 | 1351.44853874g/mol |
重原子数量 | 94 |
复杂度 | 2840 |
同位素原子数量 | 0 |
确定原子立构中心数量 | 10 |
不确定原子立构中心数量 | 0 |
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 |
互变异构体数量 | 1000 |
表面电荷 | 0 |
拓扑分子极性表面积 | 585 |
EINECS | 3063 |
---|
PubChemId | 16129675 |
---|
Reaxys RN |
---|