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2WA

Summary
Name:(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
Formula:C35 H70 O5
Formal charge:0
Formula weight:570.927 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,8E)-1-{[(2S)-1-hydroxy-3-{[(1S)-1-hydroxypentadecyl]oxy}propan-2-yl]oxy}heptadec-8-en-1-ol
OpenEye OEToolkits1.7.6(E,1S)-1-[(2S)-1-oxidanyl-3-[(1S)-1-oxidanylpentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(OC(COC(O)CCCCCCCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCC
InChIInChI1.03InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
InChIKeyInChI1.03YLBOKUFLARRKAJ-FAMWHJLKSA-N
SMILES_CANONICALCACTVS3.385CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@H](O)CCCCCC/C=C/CCCCCCCC
SMILESCACTVS3.385CCCCCCCCCCCCCC[CH](O)OC[CH](CO)O[CH](O)CCCCCCC=CCCCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCCCCCCCCC[C@@H](O)OC[C@H](CO)O[C@@H](CCCCCC/C=C/CCCCCCCC)O
SMILESOpenEye OEToolkits1.7.6CCCCCCCCCCCCCCC(O)OCC(CO)OC(CCCCCCC=CCCCCCCCC)O

218853

PDB entries from 2024-04-24

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