C27H46O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VR19
FormulaC27H46O15
IUPAC InChI Key
XGUDGJNQCSSVCA-OQEHDIDLSA-N
IUPAC InChI
InChI=1S/C27H46O15/c1-3-19(24(34)39-10-5-29)15-21(26(36)41-12-7-31)17-22(27(37)42-13-8-32)16-20(25(35)40-11-6-30)14-18(2)23(33)38-9-4-28/h18-22,28-32H,3-17H2,1-2H3/t18-,19+,20-,21+,22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)[C@@H](C[C@@H](C(=O)OCCO)C[C@@H](C(=O)OCCO)CC)C[C@H](C(=O)OCCO)C[C@H](C(=O)OCCO)C
Number of atoms88
Net Charge0
Forcefieldmultiple
Molecule ID2051367
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 Time0:22:03 (hh:mm:ss)

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