C81H30O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NA69
FormulaC81H30O12
IUPAC InChI Key
GDXPKZSPKWFXGP-NFINUULTSA-N
IUPAC InChI
InChI=1S/C81H78O12/c1-7-88-67(82)79(68(83)89-8-2)73-55-37-28-19-13-16-14-18-15-17(13)23-30-21(15)27-33-24(18)29-20(14)25-31(22(16)28)40(55)46-35(25)44-38(29)56-42(33)48-36(27)45-39(30)57-41-32(23)26(19)34-43(37)58(73)49-52-64-53-50(61(46)76(64,73)79)59(44)74(56)78(80(74,69(84)90-9-3)70(85)91-10-4)63(48)51-54(66(53)78)65(52)77(62(49)47(34)41)75(57,60(45)51)81(77,71(86)92-11-5)72(87)93-12-6/h13-51,55-63H,7-12H2,1-6H3/t13-,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-,55+,56+,57+,58-,59-,60-,61+,62+,63+,73+,74+,75+,76-,77-,78-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C1(C(=O)OCC)[C@]23[C@]41c1c5c6c4c4c7c3c3c8c2c2c1c1[C@@]9%10c2c2c8[C@]8%11[C@@]%12(c3c3c7c7c4c4c6c6c%13c5c1c1c%13c5c%13c6c4c4c7c6c3c%12c3c7c8c2c2[C@]%10(C9(C(=O)OCC)C(=O)OCC)c1c1c2c7c2c3c6c4c%13c2c51)C%11(C(=O)OCC)C(=O)OCC
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID335509
Visibility Public
Molecule Tags

Force Field Parameters

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 Time0:29:01 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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