General Information of the Compound
| Compound ID |
CP0572416
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| Compound Name |
US9221831, 72
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| Structure |
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| Formula |
C33H40N2O5
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| Molecular Weight |
544.692
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| Canonical SMILES |
CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(NC(C)=O)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
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| InChI |
InChI=1S/C33H40N2O5/c1-20(36)34-25-5-3-4-22(14-25)18-39-19-24-16-31-10-11-33(24,38-2)30-32(31)12-13-35(17-21-6-7-21)27(31)15-23-8-9-26(37)29(40-30)28(23)32/h3-5,8-9,14,21,24,27,30,37H,6-7,10-13,15-19H2,1-2H3,(H,34,36)/t24-,27-,30-,31-,32+,33-/m1/s1
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| InChIKey |
UCMHYLMZWQZNTQ-DPVGNNOYSA-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