C96H56O32 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_OPB
FormulaC96H56O32
IUPAC InChI Key
QRBHFBLGTROTMF-QGTHAALQSA-N
IUPAC InChI
InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t65-,66+,67-,68+,93-,94+,95-,96+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H]1c2cc3c4cc2O[C@@H]2Oc5c1cc1c(c5)O[C@@H]5Oc6c([C@@H]1CCC(=O)O)cc1[C@H](c7cc([C@H]3CCC(=O)O)c3O[C@H](O4)c4cc8cc(c4)Oc4cc(Oc9cc([C@@H](Oc7c3)Oc1c6)cc(c9)Oc1cc(Oc3cc5cc(c3)Oc3cc(Oc5cc2cc(c5)Oc2cc(O8)cc(c2)C(=O)O)cc(c3)C(=O)O)cc(c1)C(=O)O)cc(c4)C(=O)O)CCC(=O)O
Number of atoms184
Net Charge-8
Forcefieldmultiple
Molecule ID8687
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 20:06:34 (hh:mm:ss)

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