WUX1R98HDQ | C40H56 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MSRH
FormulaC40H56
IUPAC InChI Key
OAIJSZIZWZSQBC-IKZLVQEUSA-N
IUPAC InChI
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27-,38-28+,39-29+,40-30+
IUPAC Name
(6Z,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
Common NameWUX1R98HDQ
Canonical SMILES (Daylight)
CC(=CCC/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C)\C=C\C=C(/C)\CCC=C(C)C)/C)\C)\C)/C)C
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID323481
ChemSpider ID9931680
Visibility Public
Molecule Tags

Format

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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 Time0:09:39 (hh:mm:ss)

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