C66O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PH61
FormulaC66O8
IUPAC InChI Key
OWXNQDIPCSMQKU-REYJNXMHSA-N
IUPAC InChI
InChI=1S/C66H60O8/c67-57(68)65(58(69)70)61-49-33-21-9-1-2-6-4-8-16-23(11(4)9)35(33)51(61)42-30(16)20-28-18(8)26-14(6)22-10(2)12-3-5(1)13(21)25-17-7(3)15-24(12)36-34(22)50-38(26)40(28)54-46-32(20)44(42)55-47-45-31-19(27(17)39(37(25)49)53(45)63(55,61)65)29(15)41-43(31)56(48(46)47)64(54)62(50,52(36)41)66(64,59(71)72)60(73)74/h1-56H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t1-,2-,3+,4+,5-,6-,7-,8-,9+,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+,61-,62-,63+,64+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[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)O)C(=O)O
Number of atoms74
Net Charge-4
Forcefieldmultiple
Molecule ID341305
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 Time0:08:09 (hh:mm:ss)

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