C69O12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1FW2
FormulaC69O12
IUPAC InChI Key
REBFNSXLKVXRSF-RGOLIDKGSA-N
IUPAC InChI
InChI=1S/C69H6O12/c70-55(71)67(56(72)73)61-43-25-16-7-1-4-2-6-3-5(1)11-17-8(3)15-21-12(6)18-9(2)14-20(10(4)16)29(43)35-23(14)33-27(18)45-30(21)36-24(15)32-26(17)44-28-19(11)13(7)22-31(25)46(61)37-40-52-41-38(47(32)62(44)64(52,49(37)34(22)28)68(62,57(74)75)58(76)77)51(36)66-54(41)42-39(50(35)65(61,67)53(40)42)48(33)63(45,66)69(66,59(78)79)60(80)81/h(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t61-,62-,63-,64+,65+,66+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1(C(=O)O)[C@@]23[C@@]41c1c5c6c2c2c7c3c3c8c4c4c1c1c9c5[C@]5%10c6c6c2c2c%11c7c7c3c3c8c8c4[C@]4%12[C@@]1(c1c9c9[C@]%10(C5(C(=O)O)C(=O)O)c5c6c2c2c6c%11c7c7c3c3c8c%12c8c1c1c9c5c2c2c6c7c3c8c12)C4(C(=O)O)C(=O)O
Number of atoms81
Net Charge-6
Forcefieldmultiple
Molecule ID335364
ChemSpider ID23142806
Visibility Public
Molecule Tags

Format

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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 Time0:19:05 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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