C74H20O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)87TJ
FormulaC74H20O8
IUPAC InChI Key
BUHXQPORYBFJJM-IZRMNVJNSA-N
IUPAC InChI
InChI=1S/C74H20O8/c1-5-79-65(75)73(66(76)80-6-2)69-57-43-33-22-13-9-10-12-17-11(9)18-15-20(13)28(33)39-31-24(15)35-26(18)37-30(17)38-27-19(12)16-21-14(10)23(22)34-29(21)40-32-25(16)36(27)48-52-42(32)54(50(40)58(69)44(34)43)64-56-55-61-51(41(31)53(49(39)57)63(55)72(64,69)73)47(35)59-45(37)46(38)60(48)71(62(52)56)70(59,61)74(71,67(77)81-7-3)68(78)82-8-4/h5-8H2,1-4H3/t69-,70-,71+,72+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1c9c2c2c8c8c%10c3c3c7[C@]7%11c4c4c6c6c%12c5c1c1c%12c5c%12c6c4c4[C@]7(C%11(C(=O)OCC)C(=O)OCC)c6c3c%10c3c7c8c2c2c9c1c1c2c7c2c3c6c4c%12c2c51
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID335508
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:10:22 (hh:mm:ss)

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