C40H8O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WNY5
FormulaC40H8O10
IUPAC InChI Key
IBZQMMXKCCZUNK-GTNGIDSFSA-N
IUPAC InChI
InChI=1S/C40H32O10/c1-19-2-7-25-30(43)11-10-27(38(25)47)40(49)37-29(15-21-14-28(21)35(37)24-8-6-23(42)17-33(24)46)36-31(44)12-9-26(39(36)48)34(50-18-19)13-4-20-3-5-22(41)16-32(20)45/h3,5-6,8-12,16-17,21,28-29,34-35,37,41-48H,1,14-15,18H2/t21?,28-,29+,34?,35+,37?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1C(=C)C#Cc2c(O)c(ccc2O)C(=O)[C@@H]2[C@@H](c3c(O)cc(cc3)O)[C@H]3[C@@H](C3)C[C@H]2c2c(O)c(ccc2O)[C@H](O1)C#Cc1c(O)cc(cc1)O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID2028358
Visibility Public
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1H NMR Spectrum

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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 Time3:04:03 (hh:mm:ss)

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