C31H40O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PGQO
FormulaC31H40O8
IUPAC InChI Key
NHGYZKCWEAVGAZ-MKPSTCMNSA-N
IUPAC InChI
InChI=1S/C31H40O8/c1-16-18-9-10-22-28(5)14-21(34)26(31(8,38)23(35)11-12-27(3,4)39-17(2)32)29(28,6)15-24(36)30(22,7)19(18)13-20(33)25(16)37/h9-13,21-22,26,33-34,37-38H,14-15H2,1-8H3/b12-11-/t21-,22+,26+,28-,29+,30-,31-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)OC(/C=C\C(=O)[C@@]([C@@H]1[C@@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@@H]2C=Cc2c1cc(O)c(c2C)O)C)C)(O)C)(C)C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID2052108
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 (ωB97X/6-31G*) DFT (ωB97X/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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:05:18 (hh:mm:ss)

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