C90H154O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NYOX
FormulaC90H154O21
IUPAC InChI Key
ZVRUJQZSEPSKJB-OTTZQJQSSA-N
IUPAC InChI
InChI=1S/C90H154O21/c1-15-84(36-22-23-37-84)105-71(92)70(8)64-79(10,73(94)107-86(17-3)40-26-27-41-86)66-81(12,75(96)109-88(19-5)44-30-31-45-88)68-83(14,77(98)111-90(21-7)48-34-35-49-90)69-82(13,76(97)110-89(20-6)46-32-33-47-89)67-80(11,74(95)108-87(18-4)42-28-29-43-87)65-78(9,72(93)106-85(16-2)38-24-25-39-85)50-52-99-54-56-101-58-60-103-62-63-104-61-59-102-57-55-100-53-51-91/h70,91H,15-69H2,1-14H3/t70-,78-,79+,80-,81+,82+,83+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCC[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@](C(=O)OC1(CC)CCCC1)(C[C@@H](C(=O)OC1(CC)CCCC1)C)C)C)C)C)C)C
Number of atoms265
Net Charge0
Forcefieldmultiple
Molecule ID302607
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 Time1:26:15 (hh:mm:ss)

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