C34H56N2O17 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NSMF
FormulaC34H56N2O17
IUPAC InChI Key
VCFJEMHGXOINFG-XCQZHHALSA-N
IUPAC InChI
InChI=1S/C34H56N2O17/c1-2-3-4-5-6-10-13-36(15-21(39)35-17-11-8-7-9-12-17)30(44)28-26(22(40)19(38)16-49-28)51-34-25(43)24(42)27(29(53-34)32(47)48)52-33-23(41)18(37)14-20(50-33)31(45)46/h17-20,22-29,33-34,37-38,40-43H,2-16H2,1H3,(H,35,39)(H,45,46)(H,47,48)/t18-,19+,20-,22+,23-,24-,25+,26-,27+,28-,29-,33-,34-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCN(C(=O)[C@H]1OC[C@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)O)C(=O)O)O)O)CC(=O)NC1CCCCC1
Number of atoms109
Net Charge0
Forcefieldmultiple
Molecule ID853338
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time0:03:59 (hh:mm:ss)

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