General Information of the Compound
| Compound ID |
CP0549829
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| Compound Name |
3-[5-(1,3-benzodioxol-5-yl)tetrazol-1-yl]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 |
C41H58N4O5
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| Molecular Weight |
686.938
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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)OCCCn1nnnc1-c1ccc2OCOc2c1
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| InChI |
InChI=1S/C41H58N4O5/c1-25-13-18-41(36(47)48-22-8-21-45-35(42-43-44-45)27-9-11-29-30(23-27)50-24-49-29)20-19-39(6)28(34(41)26(25)2)10-12-32-38(5)16-15-33(46)37(3,4)31(38)14-17-40(32,39)7/h9-11,23,25-26,31-34,46H,8,12-22,24H2,1-7H3/t25-,26+,31+,32-,33+,34+,38+,39-,40-,41+/m1/s1
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| InChIKey |
RZHQYNOYLZXZNU-NWAXMWBDSA-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