General Information of the Compound
| Compound ID |
CP0529485
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| Compound Name |
US9388162, 18
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| Structure |
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| Formula |
C29H40N2O6
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| Molecular Weight |
512.647
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)[C@@H](CC(=O)N[C@@H](CC(C)C)C(O)=O)C[C@@]34O)c2c1
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| InChI |
InChI=1S/C29H40N2O6/c1-17(2)10-23(27(34)35)30-26(33)12-20-14-29(36)25-11-19-6-7-21(37-3)13-22(19)28(29,15-24(20)32)8-9-31(25)16-18-4-5-18/h6-7,13,17-18,20,23,25,36H,4-5,8-12,14-16H2,1-3H3,(H,30,33)(H,34,35)/t20-,23-,25+,28+,29+/m0/s1
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| InChIKey |
OHBDBHKHWGIYHJ-RYNDHBPFSA-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