C43H44O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MRV3
FormulaC43H44O15
IUPAC InChI Key
NBFJRHSQXSVWJB-SNXGAEFBSA-N
IUPAC InChI
InChI=1S/C43H44O15/c1-51-33-14-24(10-26(17-44)28(33)11-27(18-45)39(49)22-6-8-31(47)34(12-22)52-2)41-29-20-57-42(30(29)21-56-41)25-15-36(54-4)43(37(16-25)55-5)58-38(19-46)40(50)23-7-9-32(48)35(13-23)53-3/h6-10,12-16,44-50H,11,17-21H2,1-5H3/b39-27-,40-38-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)/C(=C(\CO)/Oc1c(OC)cc(cc1OC)C1=C2C(=C(OC2)c2cc(CO)c(c(c2)OC)C/C(=C(/O)\c2ccc(O)c(c2)OC)/CO)CO1)/O
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID699929
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:09:04 (hh:mm:ss)

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