C60H8O8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y6G9
FormulaC60H8O8
IUPAC InChI Key
NMXXHJCDIMECHK-SSOWIIGFSA-N
IUPAC InChI
InChI=1S/C60H8O8/c61-53-37-13-5-1-2-7-15-16-8(2)24-22-6(1)14(13)38-30-32-42(54(38,53)62)18-10-3-4-11-19-20-12(4)28-26(10)50(32)60(68)52(28)36-34(48(24)58(60,66)46(22)30)40(16)56(64,44(20)36)55(63)39(15)33-35(43(19)55)51-27(11)25-9(3)17(18)41(53)31-29(37)45-21(5)23(7)47(33)57(45,65)59(51,67)49(25)31/h61-68H/t53-,54+,55+,56-,57-,58+,59+,60-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@]12c3c4c5c1c1c6=C7[C@@]2(O)C2=c8c3c3c9c4c4c%10c5c5c1[C@@]1(c6c6c%11[C@H]7[C@H]2c2c7c8[C@@]3(O)[C@@]3(c8c9c4c4c9c%10c5c5[C@@]1(O)c1c6c6c%11c2c2c7c3c3c8c4[C@@]4(c9c5c1c1c6c2c3[C@]41O)O)O)O
Number of atoms76
Net Charge0
Forcefieldmultiple
Molecule ID234315
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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Data

Current Processing StateCompleted
Total Processing Time0:02:45 (hh:mm:ss)

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