C70H128O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ESBJ
FormulaC70H128O10
IUPAC InChI Key
HQPBOBUGXWYNEZ-UQSDWTJQSA-N
IUPAC InChI
InChI=1S/C70H128O10/c1-58(2)49-41-33-25-17-9-13-21-29-37-45-53-63(71)76-57-62(77-64(72)54-46-38-30-22-14-10-18-26-34-42-50-59(3)4)67-68(78-65(73)55-47-39-31-23-15-11-19-27-35-43-51-60(5)6)69(70(75)80-67)79-66(74)56-48-40-32-24-16-12-20-28-36-44-52-61(7)8/h58-62,67H,9-57H2,1-8H3/t62-,67-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(CCCCCCCCCCCCC(=O)O[C@@H]([C@H]1OC(=O)C(=C1OC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C)C
Number of atoms208
Net Charge0
Forcefieldmultiple
Molecule ID19749
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:47:25 (hh:mm:ss)

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