General Information of the Compound
| Compound ID |
CP0036414
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| Compound Name |
3-({[4-((9S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)-phenyl]-methyl-amino}-methyl)-benzoic acid
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| Structure |
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| Formula |
C36H39NO4
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| Molecular Weight |
549.711
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| Canonical SMILES |
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)Cc1cccc(c1)C(O)=O
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| InChI |
InChI=1S/C36H39NO4/c1-4-17-36(41)18-16-32-30-14-10-25-20-28(38)13-15-29(25)33(30)31(21-35(32,36)2)24-8-11-27(12-9-24)37(3)22-23-6-5-7-26(19-23)34(39)40/h5-9,11-12,19-20,30-32,41H,10,13-16,18,21-22H2,1-3H3,(H,39,40)/t30-,31+,32-,35-,36-/m0/s1
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| InChIKey |
VXTRUBOAMHLJIR-ONBGVYQJSA-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