General Information of the Compound
| Compound ID |
CP0512008
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| Compound Name |
tert-butyl N-[3-[[(1S,15R,18S,19R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]propyl]carbamate
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| Structure |
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| Formula |
C28H40N4O4
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| Molecular Weight |
496.652
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| Canonical SMILES |
CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3CC12
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| InChI |
InChI=1S/C28H40N4O4/c1-28(2,3)36-27(35)30-13-6-12-29-26(34)24-20-15-22-25-19(18-7-4-5-8-21(18)31-25)11-14-32(22)16-17(20)9-10-23(24)33/h4-5,7-8,17,20,22-24,31,33H,6,9-16H2,1-3H3,(H,29,34)(H,30,35)/t17-,20?,22-,23-,24+/m0/s1
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| InChIKey |
QKNLXLITLKKTTC-KOASTNMESA-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