C40H56O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NEX
FormulaC40H56O4
IUPAC InChI Key
PGYAYSRVSAJXTE-BHRZHBMUSA-N
IUPAC InChI
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22-,33+,34+,38-,39-,40+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C(=CC=CC=C(C=CC=C(C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)O)/C)/C)/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C
Number of atoms100
Net Charge0
Forcefieldmultiple
Molecule ID11827
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 (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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Data

Current Processing StateCompleted
Total Processing Time0:19:38 (hh:mm:ss)

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