C26H30O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4KC2
FormulaC26H30O8
IUPAC InChI Key
KBDSLGBFQAGHBE-WMHDKMFCSA-N
IUPAC InChI
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17+,19+,20+,23+,24-,25-,26+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1OC[C@]23[C@H](C1)OC([C@H]2CC(=O)[C@]1([C@H]3CC[C@@]2([C@@]31O[C@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C
Number of atoms64
Net Charge0
Forcefieldmultiple
Molecule ID342319
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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Topology History

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:

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 Time0:08:36 (hh:mm:ss)

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