General Information of the Compound
| Compound ID |
CP0851646
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| Compound Name |
(5aS,5bS,7aS,10aS,10bR,12aS)-5a,7a-dimethyl-8-(1H-1,2,3-triazol-1-yl)-3,4,5,5a,5b,6,7,7a,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-d]azepin-2(1H)-one
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| Structure |
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| Formula |
C21H30N4O
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| Molecular Weight |
354.498
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| Canonical SMILES |
C[C@]12CCNC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
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| InChI |
InChI=1S/C21H30N4O/c1-20-9-10-22-19(26)13-14(20)3-4-15-16-5-6-18(25-12-11-23-24-25)21(16,2)8-7-17(15)20/h6,11-12,14-17H,3-5,7-10,13H2,1-2H3,(H,22,26)/t14-,15-,16-,17-,20-,21-/m0/s1
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| InChIKey |
AHVYAIROTKFJIX-KZVLABISSA-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