General Information of the Compound
| Compound ID |
CP0450886
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| Compound Name |
(3E,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-[(3-nitrophenyl)hydrazinylidene]-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
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| Formula |
C36H55N3O4
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| Molecular Weight |
593.853
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| Canonical SMILES |
C[C@@]12CC[C@@H]([C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC\C(=N/Nc4cccc(c4)[N+]([O-])=O)C(C)(C)[C@@H]3CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1
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| InChI |
InChI=1S/C36H55N3O4/c1-31(2)16-10-17-36(8,43-31)25-13-19-35(7)30(25)26(40)22-28-33(5)18-15-29(32(3,4)27(33)14-20-34(28,35)6)38-37-23-11-9-12-24(21-23)39(41)42/h9,11-12,21,25-28,30,37,40H,10,13-20,22H2,1-8H3/b38-29+/t25-,26+,27-,28+,30-,33-,34+,35+,36+/m0/s1
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| InChIKey |
PEHUIZXMYUOBEM-SSLOASEISA-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