C25H30N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UGPW
FormulaC25H30N2O6
IUPAC InChI Key
RPCOITVKNIIBGJ-PUAOIOHZSA-N
IUPAC InChI
InChI=1S/C25H30N2O6/c28-22(26-13-23(29)27-11-10-25(31)9-2-1-4-16(25)14-27)15-32-17-7-8-19-18-5-3-6-20(18)24(30)33-21(19)12-17/h7-8,12,16,31H,1-6,9-11,13-15H2,(H,26,28)/t16-,25-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)N1CC[C@]2([C@@H](C1)CCCC2)O
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID613300
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:01 (hh:mm:ss)

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