C28H35NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5CUY
FormulaC28H35NO7
IUPAC InChI Key
SCSOUXMFCYNBEJ-BGOKJZPCSA-N
IUPAC InChI
InChI=1S/C28H35NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-12,16-17,19-21,23,33H,9,13-15H2,1-4H3,(H,29,31)/b12-8-/t16-,17-,19+,20+,21+,23+,26+,27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1OCC[C@@](C)(O)C(=O)[C@H](C/C=C\[C@H]2[C@]3(O1)C(=O)N[C@@H]([C@H]3[C@H](C)[C@]1([C@@H]2O1)C)Cc1ccccc1)C
Number of atoms71
Net Charge0
Forcefieldmultiple
Molecule ID550085
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:09 (hh:mm:ss)

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