General Information of the Compound
| Compound ID |
CP0449747
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| Compound Name |
4-(4-(3-((7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl)propyl)phenoxy)butanoic acid
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| Structure |
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| Formula |
C33H46O5
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| Molecular Weight |
522.726
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| Canonical SMILES |
C[C@]1(O)CC[C@H]2[C@@H]3[C@H](CCCc4ccc(OCCCC(O)=O)cc4)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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| InChI |
InChI=1S/C33H46O5/c1-31-16-13-25(34)21-24(31)20-23(30-27(31)14-17-32(2)28(30)15-18-33(32,3)37)7-4-6-22-9-11-26(12-10-22)38-19-5-8-29(35)36/h9-12,21,23,27-28,30,37H,4-8,13-20H2,1-3H3,(H,35,36)/t23-,27+,28+,30-,31+,32+,33+/m1/s1
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| InChIKey |
NWKRMEZWHXLGSD-BWVJFWLASA-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