C77H92O23 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)BPKM
FormulaC77H92O23
IUPAC InChI Key
DSAWEWQDVGVSLW-KRYFTARGSA-N
IUPAC InChI
InChI=1S/C77H92O23/c1-86-63-11-9-10-12-64(63)94-55(41-78)28-49-14-21-66(72(35-49)88-3)96-57(43-80)30-51-16-23-68(74(37-51)90-5)98-59(45-82)32-53-18-25-70(76(39-53)92-7)100-61(47-84)33-54-19-26-69(77(40-54)93-8)99-60(46-83)31-52-17-24-67(75(38-52)91-6)97-58(44-81)29-50-15-22-65(73(36-50)89-4)95-56(42-79)27-48-13-20-62(85)71(34-48)87-2/h9-26,34-40,55-61,78-85H,27-33,41-47H2,1-8H3/t55-,56-,57-,58-,59-,60-,61-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O[C@@H](CO)Cc1ccc(O)c(OC)c1)C[C@@H](Oc1c(cc(cc1)C[C@@H](Oc1ccc(cc1OC)C[C@@H](Oc1c(cc(cc1)C[C@@H](Oc1ccc(cc1OC)C[C@@H](Oc1c(OC)cc(C[C@@H](Oc2c(cccc2)OC)CO)cc1)CO)CO)OC)CO)CO)OC)CO
Number of atoms192
Net Charge0
Forcefieldmultiple
Molecule ID330614
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1:30:11 (hh:mm:ss)

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