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C63

Summary
Name:(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate
Formula:C20 H43 O5 P
Formal charge:0
Formula weight:394.526 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R)-2,3-bis(hexyloxy)propyl hydrogen (S)-pentylphosphonate
OpenEye OEToolkits1.7.6[(2R)-2,3-dihexoxypropoxy]-pentyl-phosphinic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(OCC(OCCCCCC)COCCCCCC)(O)CCCCC
InChIInChI1.03InChI=1S/C20H43O5P/c1-4-7-10-12-15-23-18-20(24-16-13-11-8-5-2)19-25-26(21,22)17-14-9-6-3/h20H,4-19H2,1-3H3,(H,21,22)/t20-/m1/s1
InChIKeyInChI1.03PSVODCVMDBUUJZ-HXUWFJFHSA-N
SMILES_CANONICALCACTVS3.385CCCCCCOC[C@H](CO[P](O)(=O)CCCCC)OCCCCCC
SMILESCACTVS3.385CCCCCCOC[CH](CO[P](O)(=O)CCCCC)OCCCCCC
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCCCOC[C@H](COP(=O)(CCCCC)O)OCCCCCC
SMILESOpenEye OEToolkits1.7.6CCCCCCOCC(COP(=O)(CCCCC)O)OCCCCCC

218853

PDB entries from 2024-04-24

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