C64H118N3O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_U6V
FormulaC64H118N3O18
IUPAC InChI Key
UCFZKJIKSOYQNO-NSENVTQXSA-N
IUPAC InChI
InChI=1S/C64H118N3O18/c1-24-27-33-80-51(72)58(8,39-56(4,5)47(68)77-21)42-62(12,54(75)84-37-31-66(17)18)44-61(11,50(71)79-23)45-63(13,53(74)82-35-29-26-3)46-64(14,55(76)85-38-32-67(19)20)43-60(10,49(70)78-22)41-59(9,52(73)81-34-28-25-2)40-57(6,7)48(69)83-36-30-65(15)16/h65-67H,24-46H2,1-23H3/t58-,59+,60+,61-,62-,63-,64+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCOC(=O)[C@](C[C@](C(=O)OC)(C[C@](C(=O)OCC[NH](C)C)(C[C@](C(=O)OCCCC)(CC(C(=O)OC)(C)C)C)C)C)(C[C@@](C(=O)OCC[NH](C)C)(C[C@@](C(=O)OC)(C[C@@](C(=O)OCCCC)(CC(C(=O)OCC[NH](C)C)(C)C)C)C)C)C
Number of atoms203
Net Charge3
Forcefieldmultiple
Molecule ID15799
Visibility Public
Molecule Tags

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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 Time8 days, 19:59:45 (hh:mm:ss)

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