General Information of the Compound
| Compound ID |
CP0536746
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| Compound Name |
(5-oxo-4-phenyl-1,2,4-triazol-1-yl)methyl (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 |
C39H55N3O4
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| Molecular Weight |
629.886
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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)OCn1ncn(-c2ccccc2)c1=O
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| InChI |
InChI=1S/C39H55N3O4/c1-25-15-20-39(33(44)46-24-42-34(45)41(23-40-42)27-11-9-8-10-12-27)22-21-37(6)28(32(39)26(25)2)13-14-30-36(5)18-17-31(43)35(3,4)29(36)16-19-38(30,37)7/h8-13,23,25-26,29-32,43H,14-22,24H2,1-7H3/t25-,26+,29+,30-,31+,32+,36+,37-,38-,39+/m1/s1
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| InChIKey |
HZTPLUSYVHEFIZ-JKPDEZRBSA-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