C56H58N10O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B32R
FormulaC56H58N10O12
IUPAC InChI Key
RHWZCQXNHLRKOA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C56H66N10O12/c67-33-37-21-41(49(71)59-5-1-57-2-6-59)29-43(23-37)51(73)61-9-13-63(14-10-61)53(75)45-25-39(35-69)27-47(31-45)55(77)65-17-19-66(20-18-65)56(78)48-28-40(36-70)26-46(32-48)54(76)64-15-11-62(12-16-64)52(74)44-24-38(34-68)22-42(30-44)50(72)60-7-3-58-4-8-60/h21-32,57-58,67-70H,1-20,33-36H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cc(cc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(CO)cc(c1)C(=O)N1CCNCC1)C(=O)N1CCN(CC1)C(=O)c1cc(CO)cc(c1)C(=O)N1CCN(CC1)C(=O)c1cc(CO)cc(c1)C(=O)N1CCNCC1
Number of atoms136
Net Charge0
Forcefieldmultiple
Molecule ID1156787
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:49:59 (hh:mm:ss)

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