C81H142O17P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)R8OR
FormulaC81H142O17P2
IUPAC InChI Key
LSHJMDWWJIYXEM-MIFBLWDMSA-N
IUPAC InChI
InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b25-21+,26-22+,27-23+,28-24+,37-33+,38-34+,39-35+,40-36+/t76-,77-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OC[C@H](CO[P@@](=O)(OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)O)O)O)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
Number of atoms242
Net Charge0
Forcefieldmultiple
Molecule ID119036
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:42:19 (hh:mm:ss)

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