N-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]octanamide | C26H51NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)N5UF
FormulaC26H51NO3
IUPAC InChI Key
APDLCSPGWPLYEQ-WRBRXSDHSA-N
IUPAC InChI
InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1
IUPAC Name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octanamide
Common NameN-[(2S,3R,4E)-1,3-Dihydroxy-4-octadecen-2-yl]octanamide
Canonical SMILES (Daylight)
CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCC)CO)O
Number of atoms81
Net Charge0
Forcefieldmultiple
Molecule ID1086795
ChemSpider ID4642921
ChEMBL ID 444463
PDB hetId SPL
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time5:57:08 (hh:mm:ss)

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