C48H58N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CDJY
FormulaC48H58N4O4
IUPAC InChI Key
RPIYSEBYQZBXGV-VAPAHDGDSA-N
IUPAC InChI
InChI=1S/C48H58N4O4/c1-11-34-29(6)37-25-42-45(33(10)53)31(8)39(50-42)23-38-30(7)35(18-19-44(55)56-21-20-28(5)17-13-16-27(4)15-12-14-26(2)3)47(51-38)36-22-43(54)46-32(9)40(52-48(36)46)24-41(34)49-37/h14,16,20,23-25,30,33,35,53H,11-13,15,17-19,21-22H2,1-10H3/b27-16+,28-20+,39-23-,40-24-,42-25-/t33-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC1=[C]2=[N]=[C](=C1C)/C=[C]1/[N]=C(C(=C1[C@@H](O)C)C)/C=[C]/1[N]/[C](=C/3C4=[N]/[C](=C2)/C(=C4C(=O)C3)C)/[CH](=[CH]1C)CCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C
Number of atoms114
Net Charge0
Forcefieldmultiple
Molecule ID28179
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:21:12 (hh:mm:ss)

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