C48H58O49 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)TAR5
FormulaC48H58O49
IUPAC InChI Key
TYKJWORTIBLUFL-UIAITEIHSA-N
IUPAC InChI
InChI=1S/C48H66O49/c49-1-2(50)25(33(66)67)91-42(11(1)59)85-19-4(52)13(61)44(93-27(19)35(70)71)87-21-6(54)15(63)46(95-29(21)37(74)75)89-23-8(56)17(65)48(97-31(23)39(78)79)90-24-9(57)16(64)47(96-32(24)40(80)81)88-22-7(55)14(62)45(94-30(22)38(76)77)86-20-5(53)12(60)43(92-28(20)36(72)73)84-18-3(51)10(58)41(82)83-26(18)34(68)69/h1-32,41-65,82H,(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/t1-,2-,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,41+,42+,43+,44+,45+,46+,47+,48+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)C(=O)O)C(=O)O)C(=O)O)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)O
Number of atoms155
Net Charge-8
Forcefieldmultiple
Molecule ID273624
Visibility Public
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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 Time0:25:31 (hh:mm:ss)

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