General Information of the Compound
| Compound ID |
CP0528995
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| Compound Name |
US9221831, 3
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| Structure |
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| Formula |
C30H35NO3
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| Molecular Weight |
457.614
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C=C)c5O[C@@H]2[C@]3(CCN1C)c45
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| InChI |
InChI=1S/C30H35NO3/c1-4-21-10-11-22-16-24-28-12-13-30(32-3,23(17-28)19-33-18-20-8-6-5-7-9-20)27-29(28,14-15-31(24)2)25(22)26(21)34-27/h4-11,23-24,27H,1,12-19H2,2-3H3/t23-,24-,27-,28-,29+,30-/m1/s1
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| InChIKey |
SXOUMZNAELVZJJ-YFMBSZHDSA-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