C35H43N3O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)09P6
FormulaC35H43N3O8
IUPAC InChI Key
VECOUHXQWUPTCY-VREMGYNISA-N
IUPAC InChI
InChI=1S/C35H43N3O8/c1-19-9-20(2)13-26(12-19)36-33(39)43-18-29-25(7)30(45-34(40)37-27-14-21(3)10-22(4)15-27)31(32(42-8)44-29)46-35(41)38-28-16-23(5)11-24(6)17-28/h9-17,25,29-32H,18H2,1-8H3,(H,36,39)(H,37,40)(H,38,41)/t25-,29-,30+,31-,32-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1O[C@@H](COC(=O)Nc2cc(C)cc(c2)C)[C@@H]([C@H]([C@@H]1OC(=O)Nc1cc(C)cc(c1)C)OC(=O)Nc1cc(C)cc(c1)C)C
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID714565
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 Time0:08:05 (hh:mm:ss)

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