C41H67O8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JDH6
FormulaC41H67O8P
IUPAC InChI Key
NXXSEGVRTTVEEI-NYIUDZNTSA-N
IUPAC InChI
InChI=1S/C41H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H2,44,45,46)/b7-5+,13-11+,18-17+,21-20+,26-24+,32-30+/t39-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC)COP(=O)(O)O
Number of atoms117
Net Charge-2
Forcefieldmultiple
Molecule ID606729
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time0:19:23 (hh:mm:ss)

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