C34H37O22 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UNG
FormulaC34H37O22
IUPAC InChI Key
CKBJWCBFDPEOLZ-KITIXSPOSA-N
IUPAC InChI
InChI=1S/C34H48O22/c1-13(24(35)36)3-15(26(39)40)5-17(28(43)44)7-19(30(47)48)9-21(32(51)52)11-23(34(55)56)12-22(33(53)54)10-20(31(49)50)8-18(29(45)46)6-16(27(41)42)4-14(2)25(37)38/h13-23H,3-12H2,1-2H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)/t13-,14+,15+,16-,17-,18+,19+,20-,21-,22+,23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
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 atoms93
Net Charge-11
Forcefieldmultiple
Molecule ID16396
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time0:25:18 (hh:mm:ss)

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