C74H113N3O60 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K367
FormulaC74H113N3O60
IUPAC InChI Key
DACHMPPGXWOJEE-DELBHBGMSA-N
IUPAC InChI
InChI=1S/C74H113N3O60/c1-45(130-67(92)122-39-49(5)134-71(96)126-43-53(9)136-73(98)124-41-51(7)132-69(94)120-37-47(3)128-65(90)116-33-31-114-63(88)112-29-27-110-61(86)108-25-23-106-59(84)104-21-19-102-57(82)100-17-15-78)35-118-55(80)76-13-11-75-12-14-77-56(81)119-36-46(2)131-68(93)123-40-50(6)135-72(97)127-44-54(10)137-74(99)125-42-52(8)133-70(95)121-38-48(4)129-66(91)117-34-32-115-64(89)113-30-28-111-62(87)109-26-24-107-60(85)105-22-20-103-58(83)101-18-16-79/h45-54,75,78-79H,11-44H2,1-10H3,(H,76,80)(H,77,81)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)O[C@@H](COC(=O)NCCNCCNC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OC[C@H](OC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCOC(=O)OCCO)C)C)C)C)C)C)C)C)C)C
Number of atoms250
Net Charge0
Forcefieldmultiple
Molecule ID1249825
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 Time0:59:44 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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