General Information of the Compound
| Compound ID |
CP0495460
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| Compound Name |
methyl (4aR,5S,6aR,6bS,8aR,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-3,4,4a,5,6,7,8,8a,14a,14b-decahydro-1H-picene-5-carboxylate
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| Formula |
C32H43NO4
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| Molecular Weight |
505.699
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| Canonical SMILES |
COC(=O)[C@H]1C[C@]2(C)[C@@H]([C@@H]3CC(C)(C)CC[C@@H]13)C(=O)C=C1[C@@]3(C)C=C(C#N)C(=O)C(C)(C)[C@@H]3CC[C@@]21C
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| InChI |
InChI=1S/C32H43NO4/c1-28(2)11-9-19-20(15-28)25-22(34)13-24-30(5)14-18(17-33)26(35)29(3,4)23(30)10-12-31(24,6)32(25,7)16-21(19)27(36)37-8/h13-14,19-21,23,25H,9-12,15-16H2,1-8H3/t19-,20-,21+,23+,25+,30+,31-,32-/m1/s1
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| InChIKey |
LPPXLRMDLNKJKX-IRUZEZBVSA-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