C64H90O20 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BCM3
FormulaC64H90O20
IUPAC InChI Key
QTWDGOGOFSBVIW-KOMHERMYSA-N
IUPAC InChI
InChI=1S/C64H90O20/c1-10-50-44-62(82-40-36-78-32-28-74-24-20-66-3)54(45-59(50)70-7)15-16-56-47-61(72-9)53(49-64(56)84-42-38-80-34-30-76-26-22-68-5)13-12-52-48-63(83-41-37-79-33-29-75-25-21-67-4)55(46-60(52)71-8)14-11-51-43-57(69-6)17-18-58(51)81-39-35-77-31-27-73-23-19-65-2/h10-18,43-49H,1,19-42H2,2-9H3/b13-12+,14-11+,16-15+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOc1cc(/C=C/c2cc(OCCOCCOCCOC)c(cc2OC)/C=C/c2cc(OC)c(cc2OCCOCCOCCOC)C=C)c(cc1/C=C/c1cc(OC)ccc1OCCOCCOCCOC)OC
Number of atoms174
Net Charge0
Forcefieldmultiple
Molecule ID31091
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 (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 Time1:25:14 (hh:mm:ss)

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