C51H72O48 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1MTA
FormulaC51H72O48
IUPAC InChI Key
RTZYVVMABALTIM-DRCPHXPKSA-N
IUPAC InChI
InChI=1S/C51H72O48/c1-82-41(78)6-4-5(52)7(53)45(85-6)87-23-9(55)16(62)46(94-30(23)37(70)71)89-24-11(57)18(64)49(96-31(24)38(72)73)93-28-14(60)21(67)51(99-35(28)44(81)84-3)91-26-10(56)17(63)47(95-33(26)40(76)77)90-25-12(58)19(65)48(97-32(25)39(74)75)92-27-13(59)20(66)50(98-34(27)43(80)83-2)88-22-8(54)15(61)42(79)86-29(22)36(68)69/h5-35,42,45-67,79H,4H2,1-3H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t5-,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+,33-,34-,35-,42-,45+,46+,47-,48+,49+,50+,51-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=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@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)O)C(=O)O)C(=O)OC)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[C@@H]([C@@H]1O)O)C(=O)OC)O)O
Number of atoms171
Net Charge0
Forcefieldmultiple
Molecule ID714686
Tautomer Group IDNone
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time2:24:07 (hh:mm:ss)

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