General Information of the Compound
| Compound ID |
CP0633849
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| Compound Name |
(1S,11S,13S,17R,18R,20R,27S,29R,30R,31S,35E)-14,26-bis(cyclohex-2-en-1-yl)-35-(2-hydroxyethylidene)-19-phenyl-21-oxa-8,14,19,26-tetraazadecacyclo[24.5.2.2^{11,14}.0^{1,27}.0^{2,7}.0^{8,31}.0^{10,18}.0^{13,17}.0^{20,30}.0^{24,29}]pentatriaconta-2,4,6,9,23-pentaene-14,26-bis(ylium) dibromide
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| Structure |
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| Formula |
C50H60Br2N4O2
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| Molecular Weight |
908.864
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| Canonical SMILES |
OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
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| InChI |
InChI=1S/C50H60N4O2.2BrH/c55-26-21-33-31-53(36-14-6-2-7-15-36)24-20-38-44(53)28-39(33)41-30-51-43-19-11-10-18-42(43)50-23-25-54(37-16-8-3-9-17-37)32-34-22-27-56-49(46(48(50)51)40(34)29-45(50)54)52(47(38)41)35-12-4-1-5-13-35;;/h1,4-6,8,10-14,16,18-19,21-22,30,36-40,44-49,55H,2-3,7,9,15,17,20,23-29,31-32H2;2*1H/q+2;;/p-2/b33-21-,41-30-;;/t36?,37?,38-,39-,40-,44-,45-,46+,47+,48-,49+,50+,53?,54?;;/m0../s1
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| InChIKey |
HIKALAMHAXPLDW-RCCNGQCQSA-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