C88H170N8O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VM2S
FormulaC88H170N8O9
IUPAC InChI Key
YSMHESXLZHNYRX-PIIAZFBGSA-N
IUPAC InChI
InChI=1S/C88H170N8O9/c1-13-25-33-37-41-45-49-53-61-89-65-81(97)90(62-54-50-46-42-38-34-26-14-2)70-82(98)91(63-55-51-47-43-39-35-27-15-3)71-83(99)92(64-56-52-48-44-40-36-28-16-4)72-84(100)93(66-77(21-9)57-29-17-5)73-85(101)94(67-78(22-10)58-30-18-6)74-86(102)95(68-79(23-11)59-31-19-7)75-87(103)96(76-88(104)105)69-80(24-12)60-32-20-8/h77-80,89H,13-76H2,1-12H3,(H,104,105)/t77-,78-,79-,80-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCN(C(=O)CN(C(=O)CN(C(=O)CNCCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)O)C[C@H](CCCC)CC)C[C@H](CCCC)CC)C[C@H](CCCC)CC)C[C@H](CCCC)CC
Number of atoms275
Net Charge0
Forcefieldmultiple
Molecule ID19652
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 Time3:09:04 (hh:mm:ss)

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