General Information of the Compound
| Compound ID |
CP0541813
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| Compound Name |
[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2H-tetrazol-5-ylcarbamoyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
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| Structure |
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| Formula |
C33H51N5O3
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| Molecular Weight |
565.803
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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](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)Nc1nnn[nH]1
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| InChI |
InChI=1S/C33H51N5O3/c1-19-11-16-33(27(40)34-28-35-37-38-36-28)18-17-31(7)22(26(33)20(19)2)9-10-24-30(6)14-13-25(41-21(3)39)29(4,5)23(30)12-15-32(24,31)8/h9,19-20,23-26H,10-18H2,1-8H3,(H2,34,35,36,37,38,40)/t19-,20+,23+,24-,25+,26+,30+,31-,32-,33+/m1/s1
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| InChIKey |
IXMCYINSQJJNJS-GGTJLRSKSA-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