C37H52O66S12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W1JI
FormulaC37H52O66S12
IUPAC InChI Key
QXEUYPJIVGBFGP-DOHJWBMVSA-N
IUPAC InChI
InChI=1S/C37H64O66S12/c38-3-10-23(94-106(51,52)53)17(40)24(95-107(54,55)56)12(87-10)5-83-35-30(101-113(72,73)74)19(42)26(97-109(60,61)62)14(89-35)7-85-37-32(103-115(78,79)80)21(44)27(98-110(63,64)65)15(91-37)8-86-36-31(102-114(75,76)77)20(43)25(96-108(57,58)59)13(90-36)6-84-34-29(100-112(69,70)71)18(41)22(93-105(48,49)50)9(88-34)1-2-81-33-28(99-111(66,67)68)16(39)11(4-82-33)92-104(45,46)47/h9-44H,1-8H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/t9-,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-,36-,37-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CCO[C@@H]6OC[C@H]([C@H]([C@@H]6OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]5OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]4OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]3OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]2OS(=O)(=O)O)O)OS(=O)(=O)O)[C@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OS(=O)(=O)O
Number of atoms167
Net Charge-12
Forcefieldmultiple
Molecule ID366917
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
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Current Processing StateCompleted
Total Processing Time2:04:08 (hh:mm:ss)

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