C50H62O49 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesugar
Residue Name (RNME)XI7P
FormulaC50H62O49
IUPAC InChI Key
XKSLNCHPQXYFFH-PYOSDLDRSA-N
IUPAC InChI
InChI=1S/C50H70O49/c1-83-19-3(51)12(60)44(93-27(19)35(67)68)86-21-5(53)14(62)46(95-29(21)37(71)72)88-23-7(55)16(64)48(97-31(23)39(75)76)90-25-9(57)18(66)50(99-33(25)41(79)80)91-26-10(58)17(65)49(98-34(26)42(81)82)89-24-8(56)15(63)47(96-32(24)40(77)78)87-22-6(54)13(61)45(94-30(22)38(73)74)85-20-4(52)11(59)43(84-2)92-28(20)36(69)70/h3-34,43-66H,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/t3-,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+,33-,34+,43+,44-,45+,46+,47+,48+,49+,50+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[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[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)OC
Number of atoms161
Net Charge-8
Forcefieldmultiple
Molecule ID20507
Visibility Public
Molecule Tags

Format

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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 Time0:53:29 (hh:mm:ss)

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