C33H42O25 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z89V
FormulaC33H42O25
IUPAC InChI Key
RNTKCKPKQUOSLL-WLHPAZOBSA-N
IUPAC InChI
InChI=1S/C33H42O25/c1-12(24(38)39)50-26(42)13(2)51-28(44)15(4)54-31(47)20(37)21(56-19(36)11-9-7-8-10-18(34)35)32(48)58-30(46)17(6)53-27(43)14(3)52-29(45)16(5)55-33(49)23-22(57-23)25(40)41/h12-17,20-23,37H,7-11H2,1-6H3,(H,34,35)(H,38,39)(H,40,41)/t12-,13-,14-,15-,16-,17-,20-,21+,22-,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCCCC(=O)O[C@H]([C@@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)O)C)C)C)O)C(=O)OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@@H](OC(=O)[C@H]1O[C@@H]1C(=O)O)C)C)C
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID1249815
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 Time0:06:31 (hh:mm:ss)

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