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5TN

Summary
Name:(2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
Formula:C26 H32 O4
Formal charge:0
Formula weight:408.53 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
OpenEye OEToolkits1.5.0(E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)\C=C\c3cc(c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
SMILES_CANONICALCACTVS3.341CCCOc1cc2c(cc1c3cc(\C=C\C(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILESCACTVS3.341CCCOc1cc2c(cc1c3cc(C=CC(O)=O)ccc3O)C(C)(C)CCC2(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCOc1cc2c(cc1c3cc(ccc3O)\C=C\C(=O)O)C(CCC2(C)C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCOc1cc2c(cc1c3cc(ccc3O)C=CC(=O)O)C(CCC2(C)C)(C)C
InChIInChI1.03InChI=1S/C26H32O4/c1-6-13-30-23-16-21-20(25(2,3)11-12-26(21,4)5)15-19(23)18-14-17(7-9-22(18)27)8-10-24(28)29/h7-10,14-16,27H,6,11-13H2,1-5H3,(H,28,29)/b10-8+
InChIKeyInChI1.03DJVKZKGDIQNPRJ-CSKARUKUSA-N

223532

PDB entries from 2024-08-07

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