General Information of the Compound
| Compound ID |
CP0575354
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| Compound Name |
(1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,11E,12aR,14bS)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-(naphthalen-1-ylmethylidene)-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 |
C42H56N4O2
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| Molecular Weight |
648.936
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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/c6cccc7ccccc67)\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/C42H56N4O2/c1-25-17-20-42(36(47)48)22-21-40(6)31(34(42)26(25)2)15-16-33-39(5)24-29(23-28-13-10-12-27-11-8-9-14-30(27)28)35(45-46-37(43)44)38(3,4)32(39)18-19-41(33,40)7/h8-15,23,25-26,32-34H,16-22,24H2,1-7H3,(H,47,48)(H4,43,44,46)/b29-23+,45-35+/t25-,26+,32+,33-,34+,39+,40-,41-,42+/m1/s1
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| InChIKey |
CCZRYSDUPQMHKS-XVWBMRRDSA-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