C23H25N3O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S8XA
FormulaC23H25N3O7
IUPAC InChI Key
HYLXZBLQQHBRKR-SUIYUGAQSA-N
IUPAC InChI
InChI=1S/C23H29N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,20,27,30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14-,16-,17-,20+,23-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN([C@@H]1C(=O)[C@H](C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(ccc(c3C(=O)[C@H]1[C@H]2O)O)N(C)C)O)C
Number of atoms58
Net Charge-2
Forcefieldmultiple
Molecule ID699639
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time11:44:30 (hh:mm:ss)

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