General Information of the Compound
| Compound ID |
CP0633394
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| Compound Name |
(1S,11S,13S,17R,18R,20R,27S,29R,30R,31S,35E)-35-(2-hydroxyethylidene)-14,26-dimethyl-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-diium diiodide
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| Structure |
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| Formula |
C40H48I2N4O2
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| Molecular Weight |
870.658
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| Canonical SMILES |
C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
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| InChI |
InChI=1S/C40H48N4O2.2HI/c1-43-16-12-28-34(43)20-29(25(23-43)13-18-45)31-22-41-33-11-7-6-10-32(33)40-15-17-44(2)24-26-14-19-46-39(36(38(40)41)30(26)21-35(40)44)42(37(28)31)27-8-4-3-5-9-27;;/h3-11,13-14,22,28-30,34-39,45H,12,15-21,23-24H2,1-2H3;2*1H/q+2;;/p-2/b25-13-,31-22-;;/t28-,29-,30-,34-,35-,36+,37+,38-,39+,40+,43?,44?;;/m0../s1
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| InChIKey |
SJGFHXJCUGAPEE-FSEYQHDASA-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