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SummaryGeometryRelated PDB entries

0VQ

Summary
Name:(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
Formula:C25 H26 F6 O3
Formal charge:0
Formula weight:488.463 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
OpenEye OEToolkits1.7.6(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-tris(fluoranyl)-2-(trifluoromethyl)octa-3,5-dien-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F
InChIInChI1.03InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+
InChIKeyInChI1.03GDMSFPQHUTVPQR-XFNPMVETSA-N
SMILES_CANONICALCACTVS3.370CC\C(=C/C=C/C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
SMILESCACTVS3.370CCC(=CC=CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6CC/C(=C\C=C\C(C(F)(F)F)(C(F)(F)F)O)/c1cccc(c1)CCc2ccc(c(c2)CO)CO
SMILESOpenEye OEToolkits1.7.6CCC(=CC=CC(C(F)(F)F)(C(F)(F)F)O)c1cccc(c1)CCc2ccc(c(c2)CO)CO

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건을2024-07-24부터공개중

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