C60H82O40 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GZ4Q
FormulaC60H82O40
IUPAC InChI Key
TYILANKQDLOFBA-ZQJZXYSSSA-N
IUPAC InChI
InChI=1S/C60H82O40/c1-22(42(63)64)4-24(44(67)68)6-26(46(71)72)8-28(48(75)76)10-30(50(79)80)12-32(52(83)84)14-34(54(87)88)16-36(56(91)92)18-38(58(95)96)20-40(60(99)100)21-39(59(97)98)19-37(57(93)94)17-35(55(89)90)15-33(53(85)86)13-31(51(81)82)11-29(49(77)78)9-27(47(73)74)7-25(45(69)70)5-23(43(65)66)2-3-41(61)62/h22-40H,2-21H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t22-,23+,24+,25+,26-,27+,28-,29+,30-,31+,32+,33+,34-,35+,36+,37+,38-,39+,40+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CC[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms182
Net Charge0
Forcefieldmultiple
Molecule ID701623
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:43:06 (hh:mm:ss)

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