General Information of the Compound
| Compound ID |
CP0533501
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| Compound Name |
(1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-11-[(4-fluorophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
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| Structure |
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| Formula |
C38H53FN4O2
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| Molecular Weight |
616.866
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| Canonical SMILES |
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C\C(=C/c6ccc(F)cc6)\C(=N/NC(N)=N)\C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
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| InChI |
InChI=1S/C38H53FN4O2/c1-22-14-17-38(32(44)45)19-18-36(6)27(30(38)23(22)2)12-13-29-35(5)21-25(20-24-8-10-26(39)11-9-24)31(42-43-33(40)41)34(3,4)28(35)15-16-37(29,36)7/h8-12,20,22-23,28-30H,13-19,21H2,1-7H3,(H,44,45)(H4,40,41,43)/b25-20+,42-31+/t22-,23+,28+,29-,30+,35+,36-,37-,38+/m1/s1
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| InChIKey |
JNMOFYYJKNAPFA-AVHNUOAGSA-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