C45H49O26 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WJWT
FormulaC45H49O26
IUPAC InChI Key
SGCSSJRMDFATSR-XSGKGJOTSA-N
IUPAC InChI
InChI=1S/C45H50O26/c1-62-25-10-17(2-8-22(25)48)3-9-30(51)63-15-27-32(53)35(56)39(60)44(69-27)70-41-36(57)37(58)42(61)71-45(41)67-26-13-21-23(65-40(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)66-43-38(59)34(55)33(54)28(68-43)16-64-31(52)14-29(49)50/h2-12,27-28,32-39,41-48,53-61H,13-16H2,1H3,(H,49,50)/b9-3+/t27-,28-,32+,33+,34+,35-,36+,37+,38+,39+,41-,42+,43-,44-,45-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1c(O)ccc(c1)/C=C/C(=O)OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O[C@@H]1[C@H](O[C@@H](O)[C@H](O)[C@H]1O)OC1=C(c2ccc(O)cc2)Oc2c(C1)c(cc(O)c2)O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H](O1)COC(=O)CC(=O)O
Number of atoms120
Net Charge1
Forcefieldmultiple
Molecule ID598153
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 Time0:14:12 (hh:mm:ss)

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