General Information of the Compound
| Compound ID |
CP0417914
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| Compound Name |
(2S)-3-[4-[3-[4-[(2R)-2-hydroxy-3-(8-hydroxyoctoxy)-3-methylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
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| Structure |
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| Formula |
C35H56O7
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| Molecular Weight |
588.826
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| Canonical SMILES |
CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)OCCCCCCCCO)c(C)c1
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| InChI |
InChI=1S/C35H56O7/c1-7-35(8-2,28-15-17-31(26(3)21-28)40-24-30(38)23-37)29-16-18-32(27(4)22-29)41-25-33(39)34(5,6)42-20-14-12-10-9-11-13-19-36/h15-18,21-22,30,33,36-39H,7-14,19-20,23-25H2,1-6H3/t30-,33+/m0/s1
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| InChIKey |
XGWCFHCSJVYXQQ-BZKUTMRRSA-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