C32H56O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H4PZ
FormulaC32H56O15
IUPAC InChI Key
CYOXTFQABGJURW-MLMSKLGMSA-N
IUPAC InChI
InChI=1S/C32H56O15/c1-8-29(4,24(39)44-15-10-34)20-31(6,26(41)46-17-12-36)22-32(7,27(42)47-18-13-37)21-30(5,25(40)45-16-11-35)19-28(2,3)23(38)43-14-9-33/h33-37H,8-22H2,1-7H3/t29-,30+,31-,32+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)[C@@](C[C@@](C(=O)OCCO)(C[C@@](C(=O)OCCO)(CC)C)C)(C[C@](C(=O)OCCO)(CC(C(=O)OCCO)(C)C)C)C
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID2051368
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 Time0:21:52 (hh:mm:ss)

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