General Information of the Compound
| Compound ID |
CP0871039
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| Compound Name |
(4aS,4bR,5S,6aS,8R,9S,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-6b-(2-hydroxy-acetyl)-8-[(R)-4-(6-hydroxy-pyridazin-3-yloxy)-phenyl]-4a,6a-dimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-2-one
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| Structure |
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| Formula |
C32H32F2N2O8
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| Molecular Weight |
610.61
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| Canonical SMILES |
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5ccc(OC6=CCC(=O)N=N6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
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| InChI |
InChI=1S/C32H32F2N2O8/c1-29-10-9-17(38)11-21(29)22(33)12-20-19-13-25-32(24(40)15-37,30(19,2)14-23(39)31(20,29)34)44-28(43-25)16-3-5-18(6-4-16)42-27-8-7-26(41)35-36-27/h3-6,8-11,19-20,22-23,25,28,37,39H,7,12-15H2,1-2H3/t19-,20-,22-,23-,25+,28+,29-,30-,31-,32+/m0/s1
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| InChIKey |
YGILDUFCBIZESM-BSQKPXERSA-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