General Information of the Compound
| Compound ID |
CP0046577
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| Compound Name |
(8R,9S,13S,14S,17S)-17-(1,3-dihydro-2-benzofuran-5-yl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
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| Structure |
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| Formula |
C26H30O3
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| Molecular Weight |
390.523
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| Canonical SMILES |
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)c1ccc2COCc2c1
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| InChI |
InChI=1S/C26H30O3/c1-25-10-8-22-21-7-5-20(27)13-16(21)3-6-23(22)24(25)9-11-26(25,28)19-4-2-17-14-29-15-18(17)12-19/h2,4-5,7,12-13,22-24,27-28H,3,6,8-11,14-15H2,1H3/t22-,23-,24+,25+,26-/m1/s1
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| InChIKey |
JWBDNWNLHQUHKB-PUHDZGQXSA-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