C29H52O15 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CSKQ
FormulaC29H52O15
IUPAC InChI Key
AMKNYOWEZUARAN-PJRFDNSZSA-N
IUPAC InChI
InChI=1S/C29H52O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h13-39H,2-12H2,1H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](OCC[C@@H]2CC[C@@H]([C@H](C2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H](CC[C@H]1CC[C@H]([C@@H](C1)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Number of atoms96
Net Charge0
Forcefieldmultiple
Molecule ID26797
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:11:54 (hh:mm:ss)

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