C55H48O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)IOS9
FormulaC55H48O8
IUPAC InChI Key
OBGAJJXULZWXQL-HMLPBOTPSA-N
IUPAC InChI
InChI=1S/C55H96O8/c56-48-25-3-1-11-34(48)27-36-13-5-15-38(50(36)58)29-40-17-7-19-42(52(40)60)31-44-21-9-23-46(54(44)62)33-47-24-10-22-45(55(47)63)32-43-20-8-18-41(53(43)61)30-39-16-6-14-37(51(39)59)28-35-12-2-4-26-49(35)57/h34-63H,1-33H2/t34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47+,48+,49-,50+,51-,52+,53-,54+,55-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](CCC[C@H]1C[C@H]1CCC[C@H]([C@@H]1O)C[C@H]1CCC[C@H]([C@@H]1O)C[C@H]1CCCC[C@@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCC[C@@H]([C@H]1O)C[C@@H]1CCCC[C@H]1O
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID609265
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:17:57 (hh:mm:ss)

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