General Information of the Compound
| Compound ID |
CP0502996
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| Compound Name |
17beta-Hydroxy-11beta-[4-(7-methoxycarbonyl-N-methylheptylamino)-phenyl]-17alpha-(1-propinyl)-estra-4,9-dien-3-one
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| Structure |
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| Formula |
C37H49NO4
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| Molecular Weight |
571.802
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| Canonical SMILES |
COC(=O)CCCCCCCN(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/C37H49NO4/c1-5-21-37(41)22-20-33-31-18-14-27-24-29(39)17-19-30(27)35(31)32(25-36(33,37)2)26-12-15-28(16-13-26)38(3)23-10-8-6-7-9-11-34(40)42-4/h12-13,15-16,24,31-33,41H,6-11,14,17-20,22-23,25H2,1-4H3/t31-,32+,33-,36-,37-/m0/s1
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| InChIKey |
UFPWBOJPIGVROU-MYOLODFCSA-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