C50H82O21 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PDIV
FormulaC50H82O21
IUPAC InChI Key
BYPFITYYFAJNHV-RSLBHPAHSA-N
IUPAC InChI
InChI=1S/C50H82O21/c1-20-8-13-50(63-18-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)65-47-43(70-45-38(59)36(57)33(54)22(3)64-45)39(60)41(31(17-52)67-47)68-46-40(61)42(35(56)30(16-51)66-46)69-44-37(58)34(55)28(53)19-62-44/h20-47,51-61H,6-19H2,1-5H3/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-,49-,50-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Number of atoms153
Net Charge0
Forcefieldmultiple
Molecule ID719395
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:21:58 (hh:mm:ss)

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