Structural Complex
Chemical ID: A1L7F
IUPAC Name: 5-(4-hydroxyphenyl)-1,4-bis(oxidanyl)-3-[(2~{E},4~{E},6~{Z},8~{E},10~{R},12~{R})-2,8,10,12-tetramethyltetradeca-2,4,6,8-tetraenoyl]pyridin-2-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1ccc(-c2ccccc2)c[nH]1
InChI: InChI=1S/C11H9NO/c13-11-7-6-10(8-12-11)9-4-2-1-3-5-9/h1-8H,(H,12,13)
InChI Key: RWFAQYWIBBVEBY-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H35 N O5
Molecular weight: 477.592
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 18
Heavy Atoms: 35
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-(4-hydroxyphenyl)-1,4-bis(oxidanyl)-3-[(2~{E},4~{E},6~{Z},8~{E},10~{R},12~{R})-2,8,10,12-tetramethyltetradeca-2,4,6,8-tetraenoyl]pyridin-2-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,31,33,35H,6,16H2,1-5H3/b9-7+,10-8-,20-17+,22-11+/t19-,21-/m1/s1
InChIKey InChI 1.06 HFLOCDQLXUNJMN-ADOWBYJWSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@@H](C)C[C@@H](C)\C=C(C)\C=C/C=C/C=C(C)/C(=O)C1=C(O)C(=CN(O)C1=O)c2ccc(O)cc2
SMILES CACTVS 3.385 CC[CH](C)C[CH](C)C=C(C)C=CC=CC=C(C)C(=O)C1=C(O)C(=CN(O)C1=O)c2ccc(O)cc2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C\C=C\C=C(/C)\C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)CC(C)C=C(C)C=CC=CC=C(C)C(=O)C1=C(C(=CN(C1=O)O)c2ccc(cc2)O)O
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