C48H82N4O11P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typelipid
Residue Name (RNME)8XPG
FormulaC48H82N4O11P
IUPAC InChI Key
SDKMUALKCGJJBR-RJSVYUGRSA-N
IUPAC InChI
InChI=1S/C48H84N4O11P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-60-34-39(61-30-28-26-24-22-20-18-16-14-12-10-8-6-2)35-62-64(58,59)63-36-43(54)45(55)42(53)33-52-41-32-38(4)37(3)31-40(41)49-44-46(52)50-48(57)51-47(44)56/h31-32,39,41-43,45,53-55H,5-30,33-36H2,1-4H3,(H,58,59)(H,51,56,57)/t39-,41?,42-,43-,45-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCOC[C@@H](CO[P@](=[O-])(OC[C@@H]([C@H]([C@H](CN1[C@@H]2C=C(C)C(=CC2=[N]=C2C1=[N]=[C](=O)NC2=O)C)O)O)O)O)OCCCCCCCCCCCCCC
Number of atoms146
Net Charge-1
Forcefieldmultiple
Molecule ID363434
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 Time0:34:10 (hh:mm:ss)

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