LBR

(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate

Created: 2015-03-12
Last modified:  2015-10-14

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count1
Bond Count92
Aromatic Bond Count0
2D diagram of LBR

Chemical Component Summary

Name(2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate
Systematic Name (OpenEye OEToolkits)[(2S)-1-(13-bromanyltridecanoyloxy)-3-oxidanyl-propan-2-yl] tetradecanoate
FormulaC30 H57 Br O5
Molecular Weight577.675
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01BrCCCCCCCCCCCCC(=O)OCC(OC(CCCCCCCCCCCCC)=O)CO
SMILESCACTVS3.385CCCCCCCCCCCCCC(=O)O[CH](CO)COC(=O)CCCCCCCCCCCCBr
SMILESOpenEye OEToolkits1.9.2CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCBr
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
Canonical SMILESOpenEye OEToolkits1.9.2 CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCBr
InChIInChI1.03 InChI=1S/C30H57BrO5/c1-2-3-4-5-6-7-8-12-15-18-21-24-30(34)36-28(26-32)27-35-29(33)23-20-17-14-11-9-10-13-16-19-22-25-31/h28,32H,2-27H2,1H3/t28-/m0/s1
InChIKeyInChI1.03 VHCCBJMTBOAHLF-NDEPHWFRSA-N

Related Resource References

Resource NameReference
PubChem 91936954