General Information of the Compound
| Compound ID |
CP0259627
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| Compound Name |
(8R,9S,13S,14S,16R,17S)-16-(3-bromopropyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
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| Structure |
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| Formula |
C21H29BrO2
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| Molecular Weight |
393.365
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCBr)[C@@H]2O
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| InChI |
InChI=1S/C21H29BrO2/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,23-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1
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| InChIKey |
NKYWUIDJPNFZAP-XCRSBDITSA-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