C81H30O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N9BV
FormulaC81H30O12
IUPAC InChI Key
VLJXQXKXVZMHAD-YNTQSTKBSA-N
IUPAC InChI
InChI=1S/C81H84O12/c1-7-88-67(82)79(68(83)89-8-2)73-58-34-26-18-14-13-15-19-24(18)33(34)56-38-28(19)29-20(15)25-21-16(13)23-17(14)27-22(26)31-40-35(27)55-36(23)41-30(21)42-37(25)57-39(29)48-47(38)61(74(56,73)79)50-44-32-45-51(49(43(31)58)60(44)73)59(40)77-65(45)54-53(63(41)76(55,77)81(77,71(86)92-11-5)72(87)93-12-6)64(42)78-66(54)46(32)52(50)62(48)75(57,78)80(78,69(84)90-9-3)70(85)91-10-4/h13-66H,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-,52+,53-,54+,55-,56+,57-,58-,59+,60+,61+,62-,63-,64+,65+,66-,73+,74-,75+,76+,77-,78-/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]2[C@H]2[C@H]7[C@@H]3[C@H]3[C@H]8[C@@H]4[C@H]4[C@@H]1[C@H]1[C@H]9[C@@H]5[C@H]5[C@@H]6[C@H]6[C@@H]2[C@H]2[C@H]%10[C@@H]7[C@H]7[C@@H]3[C@]3%11[C@@H]8[C@H]8[C@@H]4[C@H]4[C@@H]1[C@@]1%12[C@@H]9[C@H]9[C@@H]5[C@H]5[C@@H]6[C@@H]2[C@H]2[C@H]6[C@@H]%10[C@@H]7[C@H]7[C@]%11(C3(C(=O)OCC)C(=O)OCC)[C@H]3[C@@H]8[C@@H]4[C@H]4[C@]1(C%12(C(=O)OCC)C(=O)OCC)[C@H]1[C@@H]9[C@@H]5[C@@H]2[C@H]2[C@@H]6[C@@H]7[C@@H]3[C@@H]4[C@@H]12
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID341180
Visibility Public
Molecule Tags

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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 Time0:23:47 (hh:mm:ss)

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