C39H44O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SGPY
FormulaC39H44O10
IUPAC InChI Key
FQCKIWWAEIOPSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C39H44O10/c1-4-36(40)46-26-12-8-6-10-24-44-32-18-14-30(15-19-32)38(42)48-34-22-23-35(29(3)28-34)49-39(43)31-16-20-33(21-17-31)45-25-11-7-9-13-27-47-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3
IUPAC Name
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
Common Name
Canonical SMILES (Daylight)
C=CC(=O)OCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C
Number of atoms93
Net Charge0
Forcefieldmultiple
Molecule ID1670874
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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
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Current Processing StateCompleted
Total Processing Time0:04:06 (hh:mm:ss)

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