C33H44Cl2NO11 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ENX
FormulaC33H44Cl2NO11
IUPAC InChI Key
IWBADCVFZDCUTN-OCXJTLLTSA-N
IUPAC InChI
InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC/C=C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H]([C@@H](/C(=C/C=C/C=C(/C=C/C=C/C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(=O)[O-])\C)/Cl)C)O)O)O)Cl)OC(=O)N
Number of atoms91
Net Charge-1
Forcefieldmultiple
Molecule ID13659
PDB hetId ENX
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 (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 Time20:59:39 (hh:mm:ss)

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