C38H72N2O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UWW6
FormulaC38H72N2O12
IUPAC InChI Key
MQTOSJVFKKJCRP-SAEDAXQJSA-N
IUPAC InChI
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@]1(C)C[C@H](O[C@@H]([C@H]1O)C)O[C@H]1[C@H](C)C(=O)O[C@@H](CC)[C@@](O)(C)[C@@H](O)[C@H](C)N(C)C[C@@H](C)C[C@@](O)(C)[C@H]([C@@H]1C)O[C@H]1O[C@H](C[C@H]([C@@H]1O)N(C)C)C
Number of atoms124
Net Charge0
Forcefieldmultiple
Molecule ID613247
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:

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 Time0:07:03 (hh:mm:ss)

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