General Information of the Compound
| Compound ID |
CP0549828
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| Compound Name |
3-[4-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
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| Structure |
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| Formula |
C40H59N5O3
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| Molecular Weight |
657.944
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| Canonical SMILES |
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCCNc1ccc(cc1)-c1nnn[nH]1
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| InChI |
InChI=1S/C40H59N5O3/c1-25-15-20-40(35(47)48-24-8-23-41-28-11-9-27(10-12-28)34-42-44-45-43-34)22-21-38(6)29(33(40)26(25)2)13-14-31-37(5)18-17-32(46)36(3,4)30(37)16-19-39(31,38)7/h9-13,25-26,30-33,41,46H,8,14-24H2,1-7H3,(H,42,43,44,45)/t25-,26+,30+,31-,32+,33+,37+,38-,39-,40+/m1/s1
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| InChIKey |
PDGBNARQGLNAGZ-QNEVLQDUSA-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