General Information of the Compound
| Compound ID |
CP0531270
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| Compound Name |
[(Z)-[(2E,5R,8R,9R,10R,12R,13R,14R,17S)-2-[(4-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]thiourea
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| Formula |
C38H56FN3O2S
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| Molecular Weight |
637.95
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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/c4ccc(F)cc4)\C(=N/NC(N)=S)\C(C)(C)[C@@H]3CC[C@@]21C)[C@@]1(C)CCCC(C)(C)O1
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| InChI |
InChI=1S/C38H56FN3O2S/c1-33(2)16-9-17-38(8,44-33)26-14-18-37(7)30(26)27(43)21-29-35(5)22-24(20-23-10-12-25(39)13-11-23)31(41-42-32(40)45)34(3,4)28(35)15-19-36(29,37)6/h10-13,20,26-30,43H,9,14-19,21-22H2,1-8H3,(H3,40,42,45)/b24-20+,41-31+/t26-,27+,28-,29+,30-,35-,36+,37+,38+/m0/s1
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| InChIKey |
PBFSYDVXSBBIBE-LYGYVDOWSA-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