C48H80N6O30 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typesugar
Residue Name (RNME)PKPU
FormulaC48H80N6O30
IUPAC InChI Key
ZWAAMFZYFBMBJW-SPOLSXGFSA-N
IUPAC InChI
InChI=1S/C48H80N6O30/c1-14(61)49-27-21(67)7-20(8-55)74-44(27)80-39-23(10-57)76-46(29(34(39)69)51-16(3)63)82-41-25(12-59)78-48(31(36(41)71)53-18(5)65)84-42-26(13-60)79-47(32(37(42)72)54-19(6)66)83-40-24(11-58)77-45(30(35(40)70)52-17(4)64)81-38-22(9-56)75-43(73)28(33(38)68)50-15(2)62/h20-48,55-60,67-73H,7-13H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)NC(=O)C)O)NC(=O)C
Number of atoms164
Net Charge0
Forcefieldmultiple
Molecule ID364673
Visibility Public
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Fragment-Based Charges

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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 Time0:54:11 (hh:mm:ss)

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