MDL | MFCD00167613 |
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InChIKey | PANUJGMSOSQAAY-IHXGQVBNSA-N |
Inchi | InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 |
SMILES | CC[C@@H]([C@H](N)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1CCC[C@H]1C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC(C)C)=O)CC2=CC=CC=C2)=O)CC3=CC=C(O)C=C3)=O)=O)CC4=CN=CN4)=O)CCCNC(N)=N)=O)CCCNC(N)=N)=O)C)=O)C |
LogP | 4.33470 |
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PSA | 460.04000 |
溶解度 | 易溶 (320 g/L) (25 ºC), |
密度 | 1.41±0.1 g/cm3 (20 ºC 760 Torr), |
精确分子量 | 1171.66000 |
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氢键供体数量 | 17 |
氢键受体数量 | 28 |
可旋转化学键数量 | 44 |
重原子数量 | 84 |
WGK Germany | 3 |
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安全术语 | 22-24/25 |
安全说明 | S22; S24/25 |
储存条件 | Please store the product under the recommended conditions in the Certificate of Analysis. |
FLUKA BRAND F CODES | 10 |