C32H54N4O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)51EE
FormulaC32H54N4O8
IUPAC InChI Key
IHJZHPASLXIQOS-SOVVKEIZSA-N
IUPAC InChI
InChI=1S/C32H54N4O8/c37-15-9-11-1-5-33-23(11)19(27(15)39)17-13-3-7-35-25(13)20(31(43)29(17)41)18-14-4-8-36-26(14)22(32(44)30(18)42)21-24-12(2-6-34-24)10-16(38)28(21)40/h11-44H,1-10H2/t11-,12+,13+,14-,15+,16+,17+,18+,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30-,31+,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@@H]([C@H]2[C@@H]([C@H]1[C@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]3[C@@H]1CCN3)[C@@H]1[C@@H](O)[C@@H](O)C[C@H]3[C@@H]1NCC3)NCC2)[C@H]1[C@H](O)[C@@H](O)C[C@@H]2[C@H]1NCC2
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID1657184
Visibility Public
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Format

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1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time0:04:37 (hh:mm:ss)

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