C50H62O20 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UXQG
FormulaC50H62O20
IUPAC InChI Key
TXYZMVCVFJMNHK-DRPCLVQLSA-N
IUPAC InChI
InChI=1S/C50H62O20/c1-62-34-12-7-27(32(56)16-17-51)18-39(34)67-44(24-53)48(59)29-8-13-36(64-3)41(20-29)69-46(26-55)50(61)31-10-15-37(65-4)42(22-31)70-45(25-54)49(60)30-9-14-35(63-2)40(21-30)68-43(23-52)47(58)28-6-11-33(57)38(19-28)66-5/h6-15,18-22,32,43-61H,16-17,23-26H2,1-5H3/t32-,43-,44+,45+,46-,47-,48+,49+,50+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(O)ccc(c1)[C@H](O)[C@@H](Oc1cc([C@@H](O)[C@H](Oc2c(OC)ccc(c2)[C@@H](O)[C@@H](Oc2c(OC)ccc(c2)[C@@H](O)[C@H](Oc2cc([C@@H](O)CCO)ccc2OC)CO)CO)CO)ccc1OC)CO
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID364773
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 Time0:28:09 (hh:mm:ss)

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