C74H20O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MAMV
FormulaC74H20O8
IUPAC InChI Key
FCEXWZGTTNOHML-IWCMQYRXSA-N
IUPAC InChI
InChI=1S/C74H76O8/c1-5-79-65(75)73(66(76)80-6-2)69-57-41-29-17-9-10-14-11-15-23-31(19(11)17)43(41)59(69)49-37(23)28-36-26(15)34-22(14)30-18(10)20-12-13(9)21(29)33-25-16(12)24-32(20)44-42(30)58-46(34)48(36)62-54-39(28)51(49)63-55-53-40-27(35(25)47(45(33)57)61(53)71(63,69)73)38(24)50-52(40)64(56(54)55)72(62)70(58,60(44)50)74(72,67(77)81-7-3)68(78)82-8-4/h9-64H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64+,69-,70-,71+,72+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41[C@H]1[C@H]5[C@H]6[C@@H]4[C@H]4[C@H]7[C@@H]3[C@H]3[C@H]8[C@@H]2[C@H]2[C@@H]1[C@@H]1[C@@H]9[C@H]2[C@@H]2[C@H]8[C@@H]8[C@@H]%10[C@H]3[C@@H]3[C@H]7[C@@H]7[C@H]4[C@@H]4[C@H]6[C@@H]6[C@@H]%11[C@H]5[C@H]1[C@H]1[C@@H]%11[C@H]5[C@H]%11[C@@H]6[C@@H]4[C@H]4[C@@H]7[C@H]6[C@@H]3[C@@H]%10[C@H]3[C@]7%10[C@@]8([C@@H]2[C@H]2[C@@H]9[C@@H]1[C@@H]1[C@H]2[C@H]%10[C@@H]2[C@H]3[C@H]6[C@H]4[C@H]%11[C@@H]2[C@H]51)C7(C(=O)OCC)C(=O)OCC
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID341299
Visibility Public
Molecule Tags

Format

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NMR Parameters

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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) 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 Time0:18:02 (hh:mm:ss)

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