C34H28O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5KVL
FormulaC34H28O21
IUPAC InChI Key
LRUDKDABMXYYJF-NYEPDPHISA-N
IUPAC InChI
InChI=1S/C34H28O21/c35-14(10-1-15(36)24(43)16(37)2-10)9-23-28(47)30(54-32(50)12-5-19(40)26(45)20(41)6-12)29(48)34(53-23)55-33(51)13-7-21(42)27(46)22(8-13)52-31(49)11-3-17(38)25(44)18(39)4-11/h1-8,23,28-30,34,36-48H,9H2/t23-,28+,29+,30+,34+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)CC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O
Number of atoms83
Net Charge0
Forcefieldmultiple
Molecule ID299194
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:17 (hh:mm:ss)

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