C24H39N3O22P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8RSY
FormulaC24H39N3O22P
IUPAC InChI Key
PITWUPIESHMNJU-RQTMQHCESA-N
IUPAC InChI
InChI=1S/C24H40N3O22P/c1-6(29)27-9-11(33)13(35)21(48-20-14(36)12(34)10(32)7(5-28)43-20)47-19(9)44-15-16(46-23(26)38)24(2,39)17(18(25)37)45-22(15)49-50(40,41)42-4-3-8(30)31/h7,9-17,19-22,28,32-36,39H,3-5H2,1-2H3,(H2,25,37)(H2,26,38)(H,27,29)(H,30,31)(H,40,41)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,19+,20+,21+,22+,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](O[C@H]3[C@H](O[C@H]([C@@]([C@H]3OC(=O)N)(C)O)C(=O)N)O[P@](=O)(OCCC(=O)O)O)[C@H]([C@H]([C@H]2O)O)NC(=O)C)[C@@H]([C@@H]([C@@H]1O)O)O
Number of atoms89
Net Charge-1
Forcefieldmultiple
Molecule ID250593
Visibility Public
Molecule Tags

Format

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NMR Parameters

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:10:17 (hh:mm:ss)

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