C65H97N5O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7SV7
FormulaC65H97N5O10
IUPAC InChI Key
MLAOYZQSGYUUFK-SLAOTVQRSA-N
IUPAC InChI
InChI=1S/C65H97N5O10/c1-44(2)15-14-16-45(3)53-23-24-54-51-22-21-48-39-50(29-31-64(48,4)55(51)30-32-65(53,54)5)80-36-13-11-34-67-63(76)43-79-42-62(75)66-33-10-8-9-12-35-70-41-49(68-69-70)40-52(56(71)25-17-46-19-27-58(73)60(37-46)77-6)57(72)26-18-47-20-28-59(74)61(38-47)78-7/h17-20,25-28,37-38,41,44-45,48,50-51,53-55,68-69,71,73-74H,8-16,21-24,29-36,39-40,42-43H2,1-7H3,(H,66,75)(H,67,76)/b25-17+,26-18+,56-52-/t45-,48-,50+,51+,53-,54+,55+,64+,65-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C)CCC[C@@H](C)[C@@H]1[C@]2(C)[C@@H](CC1)[C@H]1[C@H](CC2)[C@]2(C)[C@H](CC1)C[C@H](CC2)OCCCCNC(=O)COCC(=O)NCCCCCCN1C=C(NN1)C/C(=C(/O)\C=C\c1ccc(O)c(c1)OC)/C(=O)/C=C/c1ccc(O)c(c1)OC
Number of atoms177
Net Charge0
Forcefieldmultiple
Molecule ID459039
Visibility Public
Molecule Tags

Format

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:46:07 (hh:mm:ss)

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