C45H57N4O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0UK
FormulaC45H57N4O14
IUPAC InChI Key
DITYZRJYYRKGSP-YIHKJLLHSA-N
IUPAC InChI
InChI=1S/C45H64N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,21,23-26,36,39-40,47,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,37-22-/t21-,23-,24+,25-,26+,36-,39+,40-,42-,43+,44+,45+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-]=C(CC[C@@]1(C)C2=N[C@H]([C@@H]1CC(=[O-])O)[C@]1(C)N/C(=C(/C)[C@@H]3N=C(/C=C/4N[C@H]([C@H]2C)[C@H](CCC(=O)[O-])C4(C)C)[C@H]([C@]3(C)CC(=O)[O-])CCC(=O)[O-])/[C@H]([C@]1(C)CC(=[O-])O)CCC(=O)[O-])O
Number of atoms120
Net Charge-7
Forcefieldmultiple
Molecule ID13738
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:47:34 (hh:mm:ss)

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