C66H66O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K0V4
FormulaC66H66O10
IUPAC InChI Key
IKNBCGQFNAPELU-DVFKBJKJSA-N
IUPAC InChI
InChI=1S/C66H122O10/c1-47(57-17-13-11-14-18-57)67-37-39-69-49(3)59-21-25-61(26-22-59)51(5)71-41-43-73-53(7)63-29-33-65(34-30-63)55(9)75-45-46-76-56(10)66-35-31-64(32-36-66)54(8)74-44-42-72-52(6)62-27-23-60(24-28-62)50(4)70-40-38-68-48(2)58-19-15-12-16-20-58/h47-66H,11-46H2,1-10H3/t47-,48?,49-,50-,51-,52?,53?,54?,55-,56-,59?,60-,61?,62+,63?,64-,65-,66+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]([C@@H]1CC[C@@H](CC1)[C@H](OCCO[C@H]([C@@H]1CC[C@@H](CC1)[C@@H](OCCO[C@H](C1CCCCC1)C)C)C)C)OCCO[C@H]([C@@H]1CC[C@@H](CC1)[C@@H](OCCO[C@H]([C@@H]1CC[C@@H](CC1)[C@@H](OCCO[C@H](C1CCCCC1)C)C)C)C)C
Number of atoms142
Net Charge0
Forcefieldmultiple
Molecule ID459007
Visibility Public
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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 Time0:46:06 (hh:mm:ss)

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