C48H58O54 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JEZR
FormulaC48H58O54
IUPAC InChI Key
DNDBYWIWWQZSCK-UQAWQTEYSA-N
IUPAC InChI
InChI=1S/C48H66O54/c49-1-13(61)45(95-81)91-25(33(65)66)17(1)83-41-9(57)5(53)21(29(87-41)37(73)74)97-99-23-7(55)11(59)43(89-31(23)39(77)78)85-19-3(51)15(63)47(93-27(19)35(69)70)101-102-48-16(64)4(52)20(28(94-48)36(71)72)86-44-12(60)8(56)24(32(90-44)40(79)80)100-98-22-6(54)10(58)42(88-30(22)38(75)76)84-18-2(50)14(62)46(96-82)92-26(18)34(67)68/h1-32,41-64,81-82H,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/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+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OO[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)OO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OO[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)OO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OO)C(O)O)C(O)O)C(O)O)C(O)O
Number of atoms160
Net Charge-8
Forcefieldmultiple
Molecule ID260466
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 Time1:00:09 (hh:mm:ss)

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