C44H52O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_NWH
FormulaC44H52O7
IUPAC InChI Key
URRKVLDWLXYQDY-FEJRPWJDSA-N
IUPAC InChI
InChI=1S/C44H52O7/c1-39(2)31-14-17-44(7)37(42(31,5)16-15-32(39)46)29(45)22-27-28-23-41(4,19-18-40(28,3)20-21-43(27,44)6)38(50)51-30-13-12-26-33(36(30)49)35(48)25-11-9-8-10-24(25)34(26)47/h8-13,22,28,31-32,37,46,49H,14-21,23H2,1-7H3/t28-,31+,32-,37-,40-,41-,42+,43-,44-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C=C2[C@H]3C[C@@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)Oc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
Number of atoms103
Net Charge0
Forcefieldmultiple
Molecule ID7649
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 Time2:21:12 (hh:mm:ss)

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