General Information of the Compound
| Compound ID |
CP0495613
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| Compound Name |
[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(3-fluorophenyl)methylidene]-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]urea
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| Formula |
C38H56FN3O3
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| Molecular Weight |
621.882
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| Canonical SMILES |
C[C@@]12CC[C@@H]([C@H]1[C@H](O)C[C@@H]1[C@@]3(C)C\C(=C/c4cccc(F)c4)\C(=N/NC(N)=O)\C(C)(C)[C@@H]3CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1
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| InChI |
InChI=1S/C38H56FN3O3/c1-33(2)15-10-16-38(8,45-33)26-13-17-37(7)30(26)27(43)21-29-35(5)22-24(19-23-11-9-12-25(39)20-23)31(41-42-32(40)44)34(3,4)28(35)14-18-36(29,37)6/h9,11-12,19-20,26-30,43H,10,13-18,21-22H2,1-8H3,(H3,40,42,44)/b24-19+,41-31+/t26-,27+,28-,29+,30-,35-,36+,37+,38+/m0/s1
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| InChIKey |
VRIJLMJBSLQGIG-KTYLWDGXSA-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