C53H66NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SJ15
FormulaC53H66NO4S
IUPAC InChI Key
WBPOFQGSOSCWPR-QMEZUZIISA-N
IUPAC InChI
InChI=1S/C53H67NO4S/c1-5-8-10-12-15-21-35-30-42-43(31-36(35)22-16-13-11-14-17-24-46(55)56)54-44-32-41-40-29-34(20-18-19-25-58-7-3)28-39-37(23-9-6-2)38-26-33(4)27-45-49(38)51(47(39)40)53(59-45)50(41)52(57)48(42)44/h26-31,41,44,48,54H,5-25,32H2,1-4H3,(H,55,56)/t41-,44-,48-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCc1cc2c(cc1CCCCCCCC(=[O-])O)N[C@@H]1[C@H]2C(=O)C2=c3sc4c5c3c3c([C@@H]2C1)cc(CCCCOCC)cc3c(c5cc(c4)C)CCCC
Number of atoms125
Net Charge-1
Forcefieldmultiple
Molecule ID1107002
Visibility Public
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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 Time0:08:02 (hh:mm:ss)

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