General Information of the Compound
| Compound ID |
CP0520785
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| Compound Name |
(4bS,8R,8aR)-8-[[(2R)-1-anilino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonic acid
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| Structure |
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| Formula |
C35H42N2O5S
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| Molecular Weight |
602.797
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| Canonical SMILES |
CC(C)c1cc2CC[C@H]3[C@@](C)(CCC[C@]3(C)c2cc1S(O)(=O)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1
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| InChI |
InChI=1S/C35H42N2O5S/c1-23(2)27-21-25-16-17-31-34(3,28(25)22-30(27)43(40,41)42)18-11-19-35(31,4)33(39)37-29(20-24-12-7-5-8-13-24)32(38)36-26-14-9-6-10-15-26/h5-10,12-15,21-23,29,31H,11,16-20H2,1-4H3,(H,36,38)(H,37,39)(H,40,41,42)/t29-,31-,34-,35-/m1/s1
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| InChIKey |
HCNWQGQYWVUTRG-PEWUYPRLSA-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