C42H45O25 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)COFE
FormulaC42H45O25
IUPAC InChI Key
UFFTXMXVEBRXJG-REZWNWOASA-N
IUPAC InChI
InChI=1S/C42H48O25/c43-17-5-1-15(2-6-17)36-23(11-20-21(61-36)9-19(45)10-22(20)62-40-34(55)30(51)28(49)24(64-40)13-59-27(48)12-26(46)47)63-42-37(32(53)33(54)39(58)67-42)66-41-35(56)31(52)29(50)25(65-41)14-60-38(57)16-3-7-18(44)8-4-16/h1-10,16,18,24-25,28-35,37,39-45,49-56,58H,11-14H2,(H,46,47)/t16?,18?,24-,25-,28+,29+,30+,31-,32+,33+,34+,35+,37-,39+,40-,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)cc3c2CC(=C(O3)c2ccc(cc2)O)O[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@@H](COC(=O)[C@@H]3C=C[C@@H](C=C3)O)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O
Number of atoms112
Net Charge1
Forcefieldmultiple
Molecule ID598154
Visibility Public
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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 Time0:12:38 (hh:mm:ss)

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