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SummaryGeometryRelated PDB entries

ER0

Summary
Name:[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate
Formula:C26 H52 O5
Formal charge:0
Formula weight:444.688 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(2~{R},3~{S})-2,3,4-tris(oxidanyl)butyl] (5~{R},9~{R},13~{R})-5,9,13,17-tetramethyloctadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C26H52O5/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-26(30)31-19-25(29)24(28)18-27/h20-25,27-29H,6-19H2,1-5H3/t21-,22-,23-,24+,25-/m1/s1
InChIKeyInChI1.03RSTFOCYJXCUQHZ-UUFXTFJOSA-N
SMILES_CANONICALCACTVS3.385CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(=O)OC[C@@H](O)[C@@H](O)CO
SMILESCACTVS3.385CC(C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(=O)OC[CH](O)[CH](O)CO
SMILES_CANONICALOpenEye OEToolkits2.0.7C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCCC(=O)OC[C@H]([C@H](CO)O)O
SMILESOpenEye OEToolkits2.0.7CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(C(CO)O)O

225946

PDB entries from 2024-10-09

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