General Information of the Compound
| Compound ID |
CP0465673
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| Compound Name |
(1R,2R,4S,5R,7S)-7-(2-Hydroxy-2,2-di-thiophen-2-yl-acetoxy)-9-{9-[(R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro-quinolin-5-yl)-ethylamino]-nonyl}-9-methyl-3-oxa-9-azonia-tricyclo[3.3.1.0*2,4*]nonane
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| Formula |
C38H48N3O7S2+
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| Molecular Weight |
722.95
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| Canonical SMILES |
C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1
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| InChI |
InChI=1S/C38H47N3O7S2/c1-41(18-8-6-4-2-3-5-7-17-39-23-30(43)25-13-15-29(42)34-26(25)14-16-33(44)40-34)27-21-24(22-28(41)36-35(27)48-36)47-37(45)38(46,31-11-9-19-49-31)32-12-10-20-50-32/h9-16,19-20,24,27-28,30,35-36,39,43,46H,2-8,17-18,21-23H2,1H3,(H-,40,42,44)/p+1/t24-,27-,28-,30+,35-,36+,41?/m1/s1
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| InChIKey |
URXYIXJBDQHQKL-NNROHFPBSA-O
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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