C30H26O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VAUX
FormulaC30H26O7
IUPAC InChI Key
BPBNMDXSLVPNFT-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C30H26O7/c1-13(2)16-11-17-24(33)21-18(31)12-19-14(7-9-29(3,4)36-19)26(21)35-27(17)22-20(16)25(34)28-15(23(22)32)8-10-30(5,6)37-28/h7-10,12,16,31H,1,11H2,2-6H3/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=C)[C@H]1Cc2c(C3=C1C(=O)C1=C(C3=O)C=CC(O1)(C)C)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID1402168
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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:04:00 (hh:mm:ss)

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