C62H114N2O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)59O3
FormulaC62H114N2O21
IUPAC InChI Key
GMBHWWOGYKCHKW-CPULHHFFSA-N
IUPAC InChI
InChI=1S/C62H114N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-44(69)43(64-49(72)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h33,35,43-48,50-60,65-67,69-71,73-77H,4-32,34,36-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79)/b35-33+/t43-,44+,45-,46+,47-,48-,50-,51-,52+,53-,54-,55-,56-,57+,58+,59-,60+,62+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O[C@]1(C[C@H](O)[C@@H]([C@@H](O1)[C@H]([C@@H](CO)O)O)NC(=O)C)C(=O)O)O)O
Number of atoms199
Net Charge0
Forcefieldmultiple
Molecule ID606603
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:24:56 (hh:mm:ss)

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