C55H74N4O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_P9U
FormulaC55H74N4O5
IUPAC InChI Key
DQVGVYRSVYCJRR-DVIBLXTASA-N
IUPAC InChI
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3/b34-26-,42-28-,43-29-,45-30-,46-29-,47-30-/t32-,33-,51+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1/C/2=[C]3/[N]/[C](=Cc4[nH]/c(=Cc5[nH]c(/C=[C]/6[N]=C2C(=C6C)C1=O)c(CC)c5C)/c(c4C)C=C)/[CH](=[CH]3CCC(=O)OC/C=C(CCC[C@H](CCC[C@H](CCCC(C)C)C)C)/C)C
Number of atoms138
Net Charge0
Forcefieldmultiple
Molecule ID9426
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time9:09:24 (hh:mm:ss)

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