C33H66NO8P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IQUM
FormulaC33H66NO8P
IUPAC InChI Key
JNBFQUVBMZTGSN-HKBQPEDESA-N
IUPAC InChI
InChI=1S/C33H67NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30H2,1-2,34H3,(H,37,38)/t31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCC)CO[P@](=O)(OCC[NH3])O
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID1671299
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:06:51 (hh:mm:ss)

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