C32H44O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7PN8
FormulaC32H44O8
IUPAC InChI Key
JEOFHMJXYRDYFF-FUZVEFOQSA-N
IUPAC InChI
InChI=1S/C32H44O8/c1-17-19-10-11-23-29(5)15-21(34)27(32(8,38)24(35)12-13-28(3,4)40-18(2)33)30(29,6)16-25(36)31(23,7)20(19)14-22(39-9)26(17)37/h10-11,14,21,23,27,34,37-38H,12-13,15-16H2,1-9H3/t21-,23-,27-,29+,30+,31+,32+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2c(c(c1O)C)C=C[C@@H]1[C@]2(C)C(=O)C[C@]2([C@]1(C)C[C@@H]([C@@H]2[C@@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C
Number of atoms84
Net Charge0
Forcefieldmultiple
Molecule ID2052117
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 Time0:05:23 (hh:mm:ss)

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