C38H44F2N2O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KCJB
FormulaC38H44F2N2O8
IUPAC InChI Key
FHLNSJKJSJXRSD-NETWOXRHSA-N
IUPAC InChI
InChI=1S/C38H44F2N2O8/c39-25-11-5-7-21(15-25)19-49-35(37(47)41-31-27-13-3-1-9-23(27)17-29(31)43)33(45)34(46)36(50-20-22-8-6-12-26(40)16-22)38(48)42-32-28-14-4-2-10-24(28)18-30(32)44/h1-5,7,9-11,13-15,22,26,29-36,43-46H,6,8,12,16-20H2,(H,41,47)(H,42,48)/t22-,26+,29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
F[C@H]1CCC[C@H](C1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)OCc1cccc(c1)F)O)O)C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2
Number of atoms94
Net Charge0
Forcefieldmultiple
Molecule ID2051489
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:58 (hh:mm:ss)

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