C70H102O49 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NB3S
FormulaC70H102O49
IUPAC InChI Key
AFECVLJGJYJGIY-CJYQPKNTSA-N
IUPAC InChI
InChI=1S/C70H102O49/c1-41(52(73)12-14-92-16-18-94-20-22-96-24-26-98-28-30-100-31-29-99-27-25-97-23-21-95-19-17-93-15-13-71)111-53(74)32-102-63(84)43(3)113-55(76)34-104-65(86)45(5)115-57(78)36-106-67(88)47(7)117-59(80)38-108-69(90)49(9)119-61(82)40-109-70(91)50(10)118-60(81)39-107-68(89)48(8)116-58(79)37-105-66(87)46(6)114-56(77)35-103-64(85)44(4)112-54(75)33-101-62(83)42(2)110-51(11)72/h41-50,71H,12-40H2,1-11H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)COC(=O)[C@H](OC(=O)C)C)C)C)C)C)C)C)C)C)C
Number of atoms221
Net Charge0
Forcefieldmultiple
Molecule ID613260
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 Time4:33:09 (hh:mm:ss)

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