General Information of the Compound
| Compound ID |
CP0633396
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| Compound Name |
(1R,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-24-phenyl-15-(prop-2-en-1-yl)-10,26-dioxa-8,15,24,31-tetraazaundecacyclo[29.5.2.0^{1,32}.0^{2,7}.0^{8,36}.0^{9,22}.0^{13,21}.0^{15,19}.0^{18,23}.0^{25,35}.0^{29,34}]octatriaconta-2,4,6,12,28-pentaen-15-ium bromide
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| Structure |
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| Formula |
C41H47BrN4O2
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| Molecular Weight |
707.757
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| Canonical SMILES |
C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
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| InChI |
InChI=1S/C41H47N4O2.BrH/c1-2-17-45-18-12-28-33(45)21-29-26(24-45)14-20-46-39-35(29)37(28)43(27-8-4-3-5-9-27)40-36-30-22-34-41(15-16-42(34)23-25(30)13-19-47-40)31-10-6-7-11-32(31)44(39)38(36)41;/h2-11,13-14,28-30,33-40H,1,12,15-24H2;1H/q+1;/p-1/t28-,29-,30-,33-,34-,35+,36+,37+,38-,39+,40+,41+,45?;/m0./s1
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| InChIKey |
FPNPHDMTUDVXEY-ITAXXUCMSA-M
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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