D9O

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Summary

Name:4-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid
Formula:C28 H38 O8
Formal charge:0
Molecular weight:502.597 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[[(3~{E},5~{Z},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-14,16-bis(oxidanyl)-2-oxidanylidene-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxidanylidene-butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2+,9-5+,11-6-,14-8-,16-10+,18-12+/t22-,23+,24+,25-/m1/s1
InChIKeyInChI1.03QPJULYYJHQTWML-RJAZCIHLSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(O)=O
SMILESCACTVS3.385C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](CC=CC=CC(=O)O1)OC(=O)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C\C=C\C(=O)O1)OC(=O)CCC(=O)O)O)O
SMILESOpenEye OEToolkits2.0.7CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)OC(=O)CCC(=O)O)O)O
167518
PDB entries from 2020-08-12