General Information of the Compound
| Compound ID |
CP0176584
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| Compound Name |
2-[[4-[[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]methyl]benzoyl]amino]acetic acid
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| Structure |
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| Formula |
C38H42N2O5
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| Molecular Weight |
606.763
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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)Cc1ccc(cc1)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C38H42N2O5/c1-4-18-38(45)19-17-33-31-15-11-27-20-29(41)14-16-30(27)35(31)32(21-37(33,38)2)25-9-12-28(13-10-25)40(3)23-24-5-7-26(8-6-24)36(44)39-22-34(42)43/h5-10,12-13,20,31-33,45H,11,14-17,19,21-23H2,1-3H3,(H,39,44)(H,42,43)/t31-,32+,33-,37-,38-/m0/s1
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| InChIKey |
DGSMGRSHJNRNSU-MYYQLPNJSA-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