General Information of the Compound
| Compound ID |
CP0516252
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| Compound Name |
US9221831, 37
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| Structure |
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| Formula |
C39H53NO8
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| Molecular Weight |
663.852
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| Canonical SMILES |
COCCOCCOCCOc1ccc(COC[C@H]2C[C@]34CC[C@]2(OC)[C@@H]2Oc5c6c(C[C@H]3N(CC3CC3)CC[C@@]426)ccc5OC)cc1
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| InChI |
InChI=1S/C39H53NO8/c1-41-16-17-44-18-19-45-20-21-47-31-9-6-28(7-10-31)25-46-26-30-23-37-12-13-39(30,43-3)36-38(37)14-15-40(24-27-4-5-27)33(37)22-29-8-11-32(42-2)35(48-36)34(29)38/h6-11,27,30,33,36H,4-5,12-26H2,1-3H3/t30-,33-,36-,37-,38+,39-/m1/s1
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| InChIKey |
DEPQWSCKUDWYLQ-UUBLVUCNSA-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