C37H64O18 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J699
FormulaC37H64O18
IUPAC InChI Key
LMQUQTKFLFZHCT-GKGREGKTSA-N
IUPAC InChI
InChI=1S/C37H64O18/c1-33(2,41-13)54-28-26-24(50-37(9,10)52-26)20(46-31(28)40-12)16-43-30-21(38)25-22(48-35(5,6)51-25)19(45-30)17-44-32-29(55-34(3,4)42-14)27-23(18(47-32)15-39-11)49-36(7,8)53-27/h18-32,38H,15-17H2,1-14H3/t18-,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC)[C@@H]([C@@H]4[C@@H]3OC(O4)(C)C)OC(OC)(C)C)[C@H]([C@H]3[C@H]2OC(O3)(C)C)O)[C@@H]([C@@H]2[C@@H]1OC(O2)(C)C)OC(OC)(C)C
Number of atoms119
Net Charge0
Forcefieldmultiple
Molecule ID606879
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:08:05 (hh:mm:ss)

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