General Information of the Compound
| Compound ID |
CP0417093
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| Compound Name |
2-[2-(2H-tetrazol-5-yl)anilino]ethyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
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| Structure |
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| Formula |
C39H55N5O3
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| Molecular Weight |
641.901
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| Canonical SMILES |
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)OCCNc1ccccc1-c1nnn[nH]1
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| InChI |
InChI=1S/C39H55N5O3/c1-24-14-19-39(34(46)47-23-22-40-28-11-9-8-10-26(28)33-41-43-44-42-33)21-20-37(6)27(32(39)25(24)2)12-13-30-36(5)17-16-31(45)35(3,4)29(36)15-18-38(30,37)7/h8-12,24-25,29-30,32,40H,13-23H2,1-7H3,(H,41,42,43,44)/t24-,25+,29+,30-,32+,36+,37-,38-,39+/m1/s1
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| InChIKey |
SXRSFRXEBRUKAP-BSTGHFCXSA-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