C57H74O28 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_UJ4
FormulaC57H74O28
IUPAC InChI Key
QISNVHBNSGZVLQ-OHZKMODHSA-N
IUPAC InChI
InChI=1S/C57H88O28/c1-44(2,30(58)59)17-46(5,32(62)63)19-48(7,34(66)67)21-50(9,36(70)71)23-52(11,38(74)75)25-54(13,40(78)79)27-56(15,42(82)83)29-57(16,43(84)85)28-55(14,41(80)81)26-53(12,39(76)77)24-51(10,37(72)73)22-49(8,35(68)69)20-47(6,33(64)65)18-45(3,4)31(60)61/h17-29H2,1-16H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)/t46-,47+,48-,49-,50+,51+,52-,53-,54+,55+,56-,57-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@](C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(CC(C(=O)O)(C)C)C)C)C)C)C)C)C
Number of atoms159
Net Charge-14
Forcefieldmultiple
Molecule ID16240
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 Time1:08:14 (hh:mm:ss)

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