General Information of the Compound
| Compound ID |
CP0519243
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| Compound Name |
17beta-Hydroxy-11beta-[4-(1-methyl-6,9-dioxo-1-aza-5,10-dioxa-undecyl)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C36H45NO6
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| Molecular Weight |
587.757
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| Canonical SMILES |
COC(=O)CCC(=O)OCCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCC3=CC(=O)CCC3=C12
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| InChI |
InChI=1S/C36H45NO6/c1-5-18-36(41)19-17-31-29-13-9-25-22-27(38)12-14-28(25)34(29)30(23-35(31,36)2)24-7-10-26(11-8-24)37(3)20-6-21-43-33(40)16-15-32(39)42-4/h7-8,10-11,22,29-31,41H,6,9,12-17,19-21,23H2,1-4H3/t29-,30+,31-,35-,36-/m0/s1
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| InChIKey |
XHECBCVOTRJJPI-CGWUTTPTSA-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