C55H61N9O18 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZUH6
FormulaC55H61N9O18
IUPAC InChI Key
HWZSUSBEPZTXRJ-PGWKMFSCSA-N
IUPAC InChI
InChI=1S/C55H66N9O18/c1-73-10-16-78-48-25-38-40(27-49(48)79-17-11-74-2)56-31-57-54(38)58-35-5-3-4-32(18-35)41-29-64(62-60-41)7-9-76-13-15-77-14-12-75-8-6-63-28-36(59-61-63)30-80-46-23-37(65)24-47-39(46)26-50(53(81-47)33-19-42(66)51(70)43(67)20-33)82-55(72)34-21-44(68)52(71)45(69)22-34/h5,18-25,27,31,48,50,53,58,61-62,65-71H,3-4,6-17,26,28-30H2,1-2H3/t48?,50-,53-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCO[C@@H]1C=C2C(=[N]=[CH]=[N]=C2C=C1OCCOC)NC1=CCCC(=C1)C1=NNN(C1)CCOCCOCCOCCN1NN=C(C1)COc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(O)c(c(c1)O)O)[C@H](O2)c1cc(O)c(c(c1)O)O
Number of atoms143
Net Charge0
Forcefieldmultiple
Molecule ID859012
Visibility Public
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NMR Parameters

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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 Time0:42:05 (hh:mm:ss)

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