C44H90O23 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZY7A
FormulaC44H90O23
IUPAC InChI Key
RQMJUEUJRZVGMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C44H90O23/c45-1-3-47-5-7-49-9-11-51-13-15-53-17-19-55-21-23-57-25-27-59-29-31-61-33-35-63-37-39-65-41-43-67-44-42-66-40-38-64-36-34-62-32-30-60-28-26-58-24-22-56-20-18-54-16-14-52-12-10-50-8-6-48-4-2-46/h45-46H,1-44H2
IUPAC Name
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
Number of atoms157
Net Charge0
Forcefieldmultiple
Molecule ID1249817
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:12:04 (hh:mm:ss)

Other conformers for this molecule (1-3 of 3)

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Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol-1 of the minimum energy.
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Compare All Topologies (3)RMSD Matrix (3)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
30917 C44H90O23 2-[2-[2-[2-[2-[2-[2- ... 157 0 ATB N/A Compare with
567776 C44H90O23 2-[2-[2-[2-[2-[2-[2- ... 157 0 ATB N/A Compare with
1249817 C44H90O23 2-[2-[2-[2-[2-[2-[2- ... 157 0 ATB N/A Compare with
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Similar compounds (1-3 of 3)

Molid > Formula  Iupac  Atoms  Charge  Curation 
30917 C44H90O23 2-[2-[2-[2-[2-[2-[2- ... 157 0 ATB
567776 C44H90O23 2-[2-[2-[2-[2-[2-[2- ... 157 0 ATB
612868 C44H89O23 2-[2-[2-[2-[2-[2-[2- ... 156 -1 ATB
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