General Information of the Compound
| Compound ID |
CP0448055
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| Compound Name |
methyl 2-[[(1S,15R,18S,19R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]acetate
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| Structure |
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| Formula |
C23H29N3O4
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| Molecular Weight |
411.502
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| Canonical SMILES |
COC(=O)CNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
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| InChI |
InChI=1S/C23H29N3O4/c1-30-20(28)11-24-23(29)21-16-10-18-22-15(14-4-2-3-5-17(14)25-22)8-9-26(18)12-13(16)6-7-19(21)27/h2-5,13,16,18-19,21,25,27H,6-12H2,1H3,(H,24,29)/t13-,16?,18-,19-,21+/m0/s1
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| InChIKey |
JDERGZWWHCGMHD-NOSKHEOHSA-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