General Information of the Compound
| Compound ID |
CP0633629
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| Compound Name |
(1S,9R,18R,19S,21R,22R,23R,25R,32S,34R,35R,36S)-15,31-bis[(3,4-dimethoxyphenyl)methyl]-24-phenyl-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-pentaene-15,31-diium dichloride
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| Structure |
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| Formula |
C56H64Cl2N4O6
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| Molecular Weight |
960.056
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| Canonical SMILES |
COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
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| InChI |
InChI=1S/C56H64N4O6.2ClH/c1-61-45-16-14-34(26-47(45)63-3)30-59-22-18-39-44(59)28-40-36(32-59)19-24-65-54-50(40)52(39)57(38-10-6-5-7-11-38)55-51-41-29-49-56(42-12-8-9-13-43(42)58(54)53(51)56)21-23-60(49,33-37(41)20-25-66-55)31-35-15-17-46(62-2)48(27-35)64-4;;/h5-17,19-20,26-27,39-41,44,49-55H,18,21-25,28-33H2,1-4H3;2*1H/q+2;;/p-2/t39-,40-,41-,44-,49-,50+,51+,52+,53-,54+,55+,56+,59?,60?;;/m0../s1
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| InChIKey |
MMIPHEFKLSFNNB-MWGLOKQDSA-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