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SummaryGeometryRelated PDB entries

A1I05

Summary
Name:[(2~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
Formula:C61 H116 O11
Formal charge:0
Formula weight:1025.567 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7[(2~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hexadecanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESRDKit (grade2)2023.09.6CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](COC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
SMILES_CANONICALRDKit (grade2)2023.09.6CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
InChIRDKit (grade2)2023.09.6InChI=1S/C61H116O11/c1-4-7-10-13-16-19-22-25-27-30-33-35-38-41-44-47-55(62)68-50-53(71-57(64)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-70-61-60(67)59(66)58(65)54(72-61)52-69-56(63)48-45-42-39-36-32-29-24-21-18-15-12-9-6-3/h53-54,58-61,65-67H,4-52H2,1-3H3/t53-,54+,58-,59+,60+,61-/m0/s1
InChIKeyRDKit (grade2)2023.09.6FOFDHSVOXDANPH-DCHOAZFQSA-N
InChIInChI1.06InChI=1S/C61H116O11/c1-4-7-10-13-16-19-22-25-27-30-33-35-38-41-44-47-55(62)68-50-53(71-57(64)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-70-61-60(67)59(66)58(65)54(72-61)52-69-56(63)48-45-42-39-36-32-29-24-21-18-15-12-9-6-3/h53-54,58-61,65-67H,4-52H2,1-3H3/t53-,54+,58-,59+,60+,61-/m0/s1
InChIKeyInChI1.06FOFDHSVOXDANPH-DCHOAZFQSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](COC(=O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC(=O)CCCCCCCCCCCCCCC)O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

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PDB entries from 2026-01-28

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