General Information of the Compound
| Compound ID |
CP0317438
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| Compound Name |
(3S,5S)-1-(3,5-dibutoxybenzyl)-5-((R)-2-((1R,3aS,7aR)-4-(2-((3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)propyl)-3-hydroxy-3-methylpyrrolidin-2-one
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| Structure |
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| Formula |
C42H63NO6
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| Molecular Weight |
677.967
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| Canonical SMILES |
CCCCOc1cc(CN2[C@@H](C[C@@H](C)[C@H]3CC[C@H]4\C(CCC[C@]34C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C)C[C@](C)(O)C2=O)cc(OCCCC)c1
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| InChI |
InChI=1S/C42H63NO6/c1-7-9-18-48-35-21-30(22-36(25-35)49-19-10-8-2)27-43-33(26-42(6,47)40(43)46)20-28(3)37-15-16-38-31(12-11-17-41(37,38)5)13-14-32-23-34(44)24-39(45)29(32)4/h13-14,21-22,25,28,33-34,37-39,44-45,47H,4,7-12,15-20,23-24,26-27H2,1-3,5-6H3/b31-13+,32-14-/t28-,33+,34-,37-,38+,39+,41-,42+/m1/s1
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| InChIKey |
UETJUXIJLZBEFS-RPCFWCTBSA-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