C48H53NOS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4Q9X
FormulaC48H53NOS2
IUPAC InChI Key
RRQWPSYCDIGBMO-RXSXIBIRSA-N
IUPAC InChI
InChI=1S/C48H53NOS2/c1-6-14-51-24(5)16-26-18-30-25(9-7-8-22(2)3)17-29-23(4)15-32-33-21-52-35-12-13-50-48-28-10-11-34-43-36-27(20-49-34)19-31(26)40-39(30)38(29)41(32)47(45(36)40)46(37(28)43)42(33)44(35)48/h15,17-20,22,24,28,32-35,42,44,46,48H,6-14,16,21H2,1-5H3/t24-,28+,32-,33-,34-,35-,42-,44-,46-,48-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCS[C@@H](C[C@@H]1C=C2[C@H](CCCC(C)C)C=C3c4c2c2c1cc1C=N[C@H]5C6=C7[C@H]8c(c2c16)c4[C@H](C=C3C)[C@@H]1[C@@H]8[C@@H]2[C@@H]([C@H]7CC5)OCC[C@H]2SC1)C
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID302635
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:06:46 (hh:mm:ss)

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