C35H72NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YFEE
FormulaC35H72NO7
IUPAC InChI Key
GMJVGGLPFMEVJS-CFEZIHOPSA-N
IUPAC InChI
InChI=1S/C35H72NO7/c1-5-7-9-11-13-15-17-19-21-23-25-36(3,4)27-30(38)29-42-35-33(40)32(39)34(31(28-37)43-35)41-26-24-22-20-18-16-14-12-10-8-6-2/h30-35,37-40H,5-29H2,1-4H3/t30-,31+,32-,33-,34+,35+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCO[C@@H]1[C@@H](CO)O[C@H]([C@H]([C@@H]1O)O)OC[C@H](C[N](CCCCCCCCCCCC)(C)C)O
Number of atoms115
Net Charge1
Forcefieldmultiple
Molecule ID2051476
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:10:21 (hh:mm:ss)

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