General Information of the Compound
| Compound ID |
CP0067468
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| Compound Name |
tert-butyl 4-[4-[6-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hex-1-ynyl]phenyl]piperazine-1-carboxylate
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| Structure |
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| Formula |
C39H52N2O4
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| Molecular Weight |
612.855
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC1)c1ccc(cc1)C#CCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
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| InChI |
InChI=1S/C39H52N2O4/c1-38(2,3)45-37(44)41-23-21-40(22-24-41)30-13-11-27(12-14-30)9-7-5-6-8-10-28-25-29-26-31(42)15-16-32(29)33-19-20-39(4)34(36(28)33)17-18-35(39)43/h11-16,26,28,33-36,42-43H,5-6,8,10,17-25H2,1-4H3/t28-,33-,34+,35+,36-,39+/m1/s1
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| InChIKey |
ASVAJAKZUJMJRU-IKFDYBCKSA-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