| InChIKey | RWHUEXWOYVBUCI-ITQXDASVSA-N |
| Inchi | 1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/t46-,47-,48-,49-,50+,51-,52-,53-,54-/m0/s1 |
| SMILES | O=C([C@]([H])(C([H])([H])C([H])([H])C([H])([H])/N=C(\N([H])[H])/N([H])[H])N([H])C([C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C([C@@]([H])(C([H])([H])C1C([H])=C([H])C2=C([H])C([H])=C([H])C([H])=C2C=1[H])N([H])C([C@]([H])(C([H])([H])C1C([H])=C([H])C(=C([H])C=1[H])O[H])N([H])C([C@]([H])(C([H])([H])O[H])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])(C([H])([H])C1=C([H])N=C([H])N1[H])N([H])C([C@]1([H])C([H])([H])C([H])([H])C(N1[H])=O)=O)=O)=O)=O)=O)=O)=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(N([H])C([H])([H])C(N([H])[H])=O)=O |
| LogP | 3.87190 |
| PSA | 472.13000 |
| 精确分子量 | 1321.64000 |
| 氢键供体数量 | 16 |
| 氢键受体数量 | 15 |
| 可旋转化学键数量 | 33 |
| 重原子数量 | 96 |
| 复杂度 | 2730 |
| 同位素原子数量 | 0 |
| 确定原子立构中心数量 | 0 |
| 不确定原子立构中心数量 | 9 |
| 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） | 0.8 |
| 互变异构体数量 | 996 |
| 表面电荷 | 0 |
| 拓扑分子极性表面积 | 475 |
| 危害声明 | H360 |
| 警示性声明 | P201-P308+P313 |
| 储存条件 | Powder -80°C 2 years -20°C 1 year In solvent -80°C 6 months -20°C 1 month |
| PackingGroup | Ⅲ |
| 信号词 | Danger |
| HazardClass | 6.1 |
| MDL | MFCD01716231 |
1.
Membrane activity of biotechnological peptide
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X-Ray fluorescence imaging and other analyses identify selenium and GPX1 as important in female reproductive function
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Surendar Reddy Bathula,Srirama Murthy Akondi,Prathama S. Mainkar,Srivari Chandrasekhar Org. Biomol. Chem. 2015 13 6432
6.
The future—peptides and proteins as drugs
S. S. Davis,B. C. Lewis,A. N. Hale,J. S. Howells,D. Johnston,P. R. Vojvodic Anal. Proc. 1988 25 158
SMILES
NC(N)=NCCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC2NC=NC=2)NC(=O)C3NC(=O)CC3)CC4C5C(=CC=CC=5)NC=4)CC6=CC7C(=CC=CC=7)C=C6)C(=O)N8C(CCC8)C(=O)NCC(N)=O
