C30H22O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6RYB
FormulaC30H22O18
IUPAC InChI Key
BZSXLFAPKBRLIE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H22O18/c31-9-1-16(36)27(17(37)2-9)47-20-7-14(34)24(42)26(44)30(20)46-11-5-18(38)28(19(39)6-11)48-21-8-15(35)23(41)25(43)29(21)45-10-3-12(32)22(40)13(33)4-10/h1-8,31-44H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1cc(O)c(c(c1)O)Oc1cc(O)c(c(c1Oc1cc(O)c(c(c1)O)Oc1cc(O)c(c(c1Oc1cc(O)c(c(c1)O)O)O)O)O)O
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID1907799
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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Current Processing StateCompleted
Total Processing Time0:04:04 (hh:mm:ss)

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