C56H42O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5PVZ
FormulaC56H42O12
IUPAC InChI Key
ZVULRZLKHBBDMD-NNRDUEKCSA-N
IUPAC InChI
InChI=1S/C56H42O12/c57-36-11-3-28(4-12-36)1-2-29-19-42(63)51-45(20-29)66-55(31-7-15-38(59)16-8-31)49(51)34-23-44(65)53-47(25-34)68-56(32-9-17-39(60)18-10-32)50(53)35-24-43(64)52-46(26-35)67-54(30-5-13-37(58)14-6-30)48(52)33-21-40(61)27-41(62)22-33/h1-27,48-50,54-65H/b2-1+/t48-,49-,50-,54-,55-,56+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)O[C@@H]([C@H]3c1cc(O)c3c(c1)O[C@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1)O)c1ccc(cc1)O)c(O)cc(c2)/C=C/c1ccc(cc1)O
Number of atoms110
Net Charge0
Forcefieldmultiple
Molecule ID568844
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:07 (hh:mm:ss)

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