C48H79N9O13Na | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)30GI
FormulaC48H79N9O13Na
IUPAC InChI Key
KSDUSHOFWJGJBC-BASAFPDVSA-M
IUPAC InChI
InChI=1S/C48H79N9O13.Na/c1-26(39(49)60)3-6-29(40(50)61)8-9-30(41(51)62)10-11-31(42(52)63)12-13-32(43(53)64)14-15-33(44(54)65)16-17-34(45(55)66)18-19-35(46(56)67)20-21-36(7-4-27(2)48(69)70)47(68)57-24-23-28-5-22-37(58)38(59)25-28;/h5,22,25-27,29-36,58-59H,3-4,6-21,23-24H2,1-2H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H2,55,66)(H2,56,67)(H,57,68)(H,69,70);/q;+1/p-1/t26-,27-,29-,30-,31-,32-,33-,34-,35-,36+;/m0./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[Na+][O-]C(=O)[C@H](CC[C@@H](C(=O)NCCc1ccc(c(c1)O)O)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)CC[C@@H](C(=O)N)C)C
Number of atoms149
Net Charge0
Forcefieldmultiple
Molecule ID699031
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
Non-Bonded Interactions Bonds Rule Based:

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Current Processing StateCompleted
Total Processing Time0:33:03 (hh:mm:ss)

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