C30H26F32O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W5HQ
FormulaC30H26F32O20
IUPAC InChI Key
UBIHUGNOKJKPMO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H26F32O20/c1-65-13(63)71-9-7-67-3-5-69-11-15(31,32)73-17(35,36)18(37,38)75-19(39,40)20(41,42)76-21(43,44)22(45,46)77-23(47,48)24(49,50)78-25(51,52)26(53,54)79-28(57,58)81-30(61,62)82-29(59,60)80-27(55,56)74-16(33,34)12-70-6-4-68-8-10-72-14(64)66-2/h3-12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)OCCOCCOCC(OC(C(OC(C(OC(C(OC(C(OC(C(OC(OC(OC(OC(OC(COCCOCCOC(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID458926
Visibility Public
Molecule Tags

Format

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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 (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 Time0:47:10 (hh:mm:ss)

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