General Information of the Compound
| Compound ID |
CP0529452
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| Compound Name |
(4S,4aR,7aS,12bR)-3-hexyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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| Structure |
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| Formula |
C22H29NO4
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| Molecular Weight |
371.477
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| Canonical SMILES |
CCCCCCN1CC[C@]23[C@@H]4Oc5c2c(C[C@H]1[C@@]3(O)CCC4=O)ccc5O
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| InChI |
InChI=1S/C22H29NO4/c1-2-3-4-5-11-23-12-10-21-18-14-6-7-15(24)19(18)27-20(21)16(25)8-9-22(21,26)17(23)13-14/h6-7,17,20,24,26H,2-5,8-13H2,1H3/t17-,20+,21+,22-/m0/s1
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| InChIKey |
CJWHPXAQKRXKBC-UPZYVNNASA-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