C58H26O27 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JMPB
FormulaC58H26O27
IUPAC InChI Key
NCWKZPOUIFXDQI-CEZIVJEXSA-N
IUPAC InChI
InChI=1S/C58H28O27/c59-24-9-2-1-8-5-7-6-10(35(67)68)17-28(63)19-16(37(71)72)27(62)22-34(66)40-4-3-11-25(60)15-18-13-12(14(26(15)61)36(69)70)33(65)43-23(38(73)74)29(64)21(24)50-47(43,80-43)20(13)32-53-49(18)46(11,82-49)56(40,78-40)55(77)48(22)44(19,81-48)39-41(17,75)30(7)51-42(8,79-51)31(9)52(50,83-50)54(32)57(51,84-54)45(39,76)58(53,55)85-53/h1-6,19-20,28,30,32-33,39,59-66,75-77H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t19-,20?,28-,30+,32-,33?,39+,40-,41-,42+,43-,44-,45+,46-,47+,48-,49+,50+,51+,52+,53-,54+,55-,56+,57-,58-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)C1=C(O)C2=C(O)[C@@]34C=CC5=C(O)c6c7[C@]89[C@]5([C@@]4([C@@]4([C@@]52[C@]2([C@H]1[C@H](O)C1=C(C=C%10[C@H]%11[C@]1([C@@H]2[C@]1([C@@]24O[C@]82[C@@H]2[C@]48[C@@]1([C@@]1%11O[C@@]%111C(=C%10)C=CC1=C%11[C@]%108O[C@]8%10[C@@]%10%11[C@@H]2c7c(c(c6O)C(=O)O)[C@@H]([C@]%11(O%10)C(=C(C8=C1O)O)C(=O)O)O)O4)O)O)C(=O)O)O5)O)O3)O9
Number of atoms111
Net Charge0
Forcefieldmultiple
Molecule ID880089
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 Time1:50:01 (hh:mm:ss)

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