C33H57N11O11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DWOV
FormulaC33H57N11O11
IUPAC InChI Key
JWGBKFBWWRKRTM-BQNDTTGDSA-N
IUPAC InChI
InChI=1S/C33H57N11O11/c1-13(24(46)34-12)36-26(48)15(3)38-28(50)17(5)40-30(52)19(7)42-32(54)21(9)44-33(55)22(10)43-31(53)20(8)41-29(51)18(6)39-27(49)16(4)37-25(47)14(2)35-23(11)45/h13-22H,1-12H3,(H,34,46)(H,35,45)(H,36,48)(H,37,47)(H,38,50)(H,39,49)(H,40,52)(H,41,51)(H,42,54)(H,43,53)(H,44,55)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)C)C)C)C)C)C)C)C)C
Number of atoms112
Net Charge0
Forcefieldmultiple
Molecule ID366392
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:18:09 (hh:mm:ss)

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