C48H56O36 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)0KFR
FormulaC48H56O36
IUPAC InChI Key
GAPDFTHBDQHTQZ-GOGZTAQTSA-N
IUPAC InChI
InChI=1S/C48H62O36/c49-31(50)1-7-37(61)73-19-27(81-45(69)10-4-34(55)56)22-76-40(64)13-15-42(66)78-25-30(84-48(72)18-17-44(68)80-24-29(83-47(71)12-6-36(59)60)21-75-39(63)9-3-33(53)54)26-79-43(67)16-14-41(65)77-23-28(82-46(70)11-5-35(57)58)20-74-38(62)8-2-32(51)52/h27-30H,1-26H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/t27-,28+,29-,30-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O[C@H](COC(=O)CCC(=O)OC[C@H](OC(=O)CCC(=O)[O-])COC(=O)CCC(=O)O)COC(=O)CCC(=O)OC[C@@H](OC(=O)CCC(=[O-])O)COC(=O)CCC(=O)O)CCC(=O)OC[C@H](OC(=O)CCC(=O)O)COC(=O)CCC(=O)[O-]
Number of atoms140
Net Charge-6
Forcefieldmultiple
Molecule ID21688
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 Time1:32:17 (hh:mm:ss)

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