Tannicacid,beta | C76H52O46 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J3E6
FormulaC76H52O46
IUPAC InChI Key
LRBQNJMCXXYXIU-PPKXGCFTSA-N
IUPAC InChI
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1
IUPAC Name
Common NameTannicacid,beta
Canonical SMILES (Daylight)
Oc1cc(cc(c1O)OC(=O)c1cc(c(c(O)c1)O)O)C(=O)O[C@@H]1[C@@H](OC(=O)c2cc(c(c(c2)OC(=O)c2cc(c(c(c2)O)O)O)O)O)[C@@H](O[C@@H]([C@H]1OC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)COC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)OC(=O)c1cc(c(c(c1)O)O)O
Number of atoms174
Net Charge0
Forcefieldmultiple
Molecule ID306493
ChemSpider ID17286569
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:02:20 (hh:mm:ss)

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