General Information of the Compound
| Compound ID |
CP0403129
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| Compound Name |
24-[({4-[4-({2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}methyl)phenoxy]butyl}(methyl)carbamoyl)methyl]-5,5,27,27-tetramethyl-16-oxa-12,20-diazaheptacyclo[15.11.0.0^{3,15}.0^{4,12}.0^{6,11}.0^{20,28}.0^{21,26}]octacosa-1(28),2,4(12),6(11),7,9,21(26),22,24-nonaen-12-ylium-8-sulfonate
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| Structure |
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| Formula |
C55H62ClN3O11S
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| Molecular Weight |
1008.631
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| Canonical SMILES |
CN(CCCCOc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O
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| InChI |
InChI=1S/C55H62ClN3O11S/c1-54(2)39-25-32(10-16-42(39)58-21-18-44-37(52(54)58)29-38-45(69-44)19-22-59-43-17-14-36(71(65,66)67)28-40(43)55(3,4)53(38)59)26-47(61)57(5)20-6-7-23-68-35-12-8-31(9-13-35)24-34-27-33(11-15-41(34)56)51-50(64)49(63)48(62)46(30-60)70-51/h8-17,25,27-29,44-46,48-51,60,62-64H,6-7,18-24,26,30H2,1-5H3/t44?,45?,46-,48-,49+,50-,51+/m1/s1
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| InChIKey |
MSRNIPYKJRYRLX-MVCDCNFZSA-N
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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