C48H72O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EQZR
FormulaC48H72O14
IUPAC InChI Key
RRZXIRBKKLTSOM-UEJFSETQSA-N
IUPAC InChI
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15+,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@@H]1[C@@H](OC)C[C@@H](O[C@H]1C)O[C@@H]1/C(=C/C[C@@H]2C[C@@H](C[C@]3(O2)O[C@@H]([C@H](C=C3)C)[C@@H](C)CC)OC(=O)[C@@H]2C=C(C)[C@@H](O)[C@H]3OC/C(=C/C=C\[C@@H]1C)/[C@@]23O)/C
Number of atoms134
Net Charge0
Forcefieldmultiple
Molecule ID2051598
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 (ωB97X/6-31G*) DFT (ωB97X/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 Time1 day, 1:30:11 (hh:mm:ss)

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