C46H68O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z7EE
FormulaC46H68O6
IUPAC InChI Key
WEELHWARVOLEJX-QRHKXBRISA-N
IUPAC InChI
InChI=1S/C46H68O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-12,14-17,19-21,23-30,41-45,47-50H,13,18,22,31-33H2,1-10H3/b12-11-,23-14+,24-15+,28-16-,29-17-,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](OC(CCC/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)/C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
Number of atoms120
Net Charge0
Forcefieldmultiple
Molecule ID302634
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:07 (hh:mm:ss)

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