C104H142N2O10S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MX6V
FormulaC104H142N2O10S
IUPAC InChI Key
ALQPQMSILLQFJM-JPSPDDSPSA-N
IUPAC InChI
InChI=1S/C104H142N2O10S/c1-81-75-87-76-98-102-84(4)100(87)99(81)101-94-47-45-49-96(111-73-43-35-27-19-11-9-17-25-31-39-69-107-88-55-51-85(52-56-88)77-105-67-37-29-21-13-5-7-15-23-33-41-71-109-90-59-63-92(64-60-90)113-79-82(2)115-98)103(94)117-104-95(101)48-46-50-97(104)112-74-44-36-28-20-12-10-18-26-32-40-70-108-89-57-53-86(54-58-89)78-106-68-38-30-22-14-6-8-16-24-34-42-72-110-91-61-65-93(66-62-91)114-80-83(3)116-102/h45-66,76-78,81-83H,5-44,67-75,79-80H2,1-4H3/b101-99-,105-77+,106-78+/t81-,82-,83-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H]1COc2ccc(cc2)OCCCCCCCCCCCC/N=C/c2ccc(cc2)OCCCCCCCCCCCCOc2c3c(/C/4=C\5/c6c(cc(O1)c(O[C@H](C)COc1ccc(cc1)OCCCCCCCCCCCC/N=C/c1ccc(OCCCCCCCCCCCCOc7c(c4ccc7)S3)cc1)c6C)C[C@H]5C)ccc2
Number of atoms259
Net Charge0
Forcefieldmultiple
Molecule ID458784
Visibility Public
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Format

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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 Time2:24:12 (hh:mm:ss)

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