C43H46O28 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_UNR
FormulaC43H46O28
IUPAC InChI Key
CBKILNLXDODFKZ-BVEYJSIDSA-N
IUPAC InChI
InChI=1S/C43H60O28/c1-16(30(44)45)3-18(32(48)49)5-20(34(52)53)7-22(36(56)57)9-24(38(60)61)11-26(40(64)65)13-28(42(68)69)15-29(43(70)71)14-27(41(66)67)12-25(39(62)63)10-23(37(58)59)8-21(35(54)55)6-19(33(50)51)4-17(2)31(46)47/h16-29H,3-15H2,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-/m0/s1
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[C@@H](C(=O)O)C[C@H](C(=O)O)C[C@@H](C(=O)O)C
Number of atoms117
Net Charge-14
Forcefieldmultiple
Molecule ID16407
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:42:12 (hh:mm:ss)

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