C52H89N16O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)91E3
FormulaC52H89N16O13
IUPAC InChI Key
VVNCEKONKJLZJX-AKGMHXJJSA-N
IUPAC InChI
InChI=1S/C52H92N16O13/c1-6-25(2)8-7-9-40-59-36(21-38(56)78-40)50-68-41(28(5)80-81-50)52-65-34(20-39(57)79-52)47(74)62-31-13-17-58-51-42(37(69)24-77-51)67-45(72)30(11-15-54)60-43(70)29(10-14-53)61-46(73)33-18-26(3)22-76-49(64-33)35-19-27(4)23-75-48(66-35)32(12-16-55)63-44(31)71/h24-28,38-41,47,58-64,66-74H,6-23H2,1-5,53-57H3/b43-29-,44-31-,45-30-,46-33+,48-32+,49-35-,50-36+/t25-,26-,27-,28?,38-,39-,40+,41+,47?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]CC/C/1=C/2OC[C@H](C/C(=C3/OC[C@H](C/C(=C(O)/N/C(=C(O)/N/C(=C(/Nc4c(NCC/C(=C(N1)/O)/N[C@H](C1=[N]=C(O[C@@H](C1)[NH3])[C@@H]1N/C(=C5/C[C@@H]([NH3])O[C@@H](N5)CCC[C@H](CC)C)/OO[C@@H]1C)O)occ4O)O)/CC[NH3])/CC[NH3])/N3)C)/N2)C
Number of atoms170
Net Charge5
Forcefieldmultiple
Molecule ID27664
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 22:57:28 (hh:mm:ss)

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