C36H56N3O58S9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X4VD
FormulaC36H56N3O58S9
IUPAC InChI Key
KNQAVDBHNIASOF-KDXUKHBUSA-N
IUPAC InChI
InChI=1S/C36H71N3O58S9/c40-10-7(37-98(54,55)56)31(53)84-4(1-81-101(63,64)65)17(10)87-35-24(96-105(75,76)77)15(45)20(26(93-35)29(49)50)90-33-9(39-100(60,61)62)12(42)19(6(86-33)3-83-103(69,70)71)89-36-25(97-106(78,79)80)16(46)21(27(94-36)30(51)52)91-32-8(38-99(57,58)59)11(41)18(5(85-32)2-82-102(66,67)68)88-34-23(95-104(72,73)74)14(44)13(43)22(92-34)28(47)48/h4-62H,1-3H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/t4-,5-,6-,7+,8+,9+,10-,11-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24+,25+,26+,27+,31-,32+,33+,34-,35-,36-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(=O)(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OS(=O)(=O)O)O[C@@H]2[C@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@@H]2O)NS(O)(O)O)O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)OS(=O)(=O)O)O[C@@H]2[C@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@@H]2O)NS(O)(O)O)O)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]1OS(=O)(=O)O)O)O)O)NS(O)(O)O
Number of atoms162
Net Charge-9
Forcefieldmultiple
Molecule ID27964
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:26:27 (hh:mm:ss)

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