General Information of the Compound
| Compound ID |
CP0914397
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| Compound Name |
penucuronium
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| Structure |
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| Formula |
C36H62Br2N2O4
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| Molecular Weight |
746.71
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| Canonical SMILES |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
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| InChI |
InChI=1S/C36H62N2O4.2BrH/c1-25(39)41-33-23-27-13-14-28-29-15-16-31(37(5)19-9-7-10-20-37)34(42-26(2)40)35(29,3)18-17-30(28)36(27,4)24-32(33)38(6)21-11-8-12-22-38;;/h27-34H,7-24H2,1-6H3;2*1H/q+2;;/p-2/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;;/m0../s1
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| InChIKey |
NCCWAKZSUDBIFO-KSFVCJPHSA-L
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound