C42H55N5O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)3VYU
FormulaC42H55N5O14
IUPAC InChI Key
AXFVIVHHSRUMFB-FMYQTMRMSA-N
IUPAC InChI
InChI=1S/C42H55N5O14/c1-21(38(53)44-6)46-40(55)32(47-39(54)22(2)45-24(4)49)25-17-28(57-26-13-9-7-10-14-26)35(29(18-25)58-27-15-11-8-12-16-27)61-41-36(34(51)33(50)30(20-48)59-41)60-31-19-42(5,43)37(52)23(3)56-31/h7-18,21-23,30-34,36-37,41,48,50-52H,19-20,43H2,1-6H3,(H,44,53)(H,45,49)(H,46,55)(H,47,54)/t21-,22-,23+,30-,31-,32+,33+,34-,36+,37+,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CNC(=O)[C@@H](NC(=O)[C@@H](c1cc(Oc2ccccc2)c(c(c1)Oc1ccccc1)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)N)O)O)O)NC(=O)[C@@H](NC(=O)C)C)C
Number of atoms116
Net Charge0
Forcefieldmultiple
Molecule ID701674
Visibility Public
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Processing Information

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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 Time0:26:59 (hh:mm:ss)

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