C63H112O42 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ATL8
FormulaC63H112O42
IUPAC InChI Key
ODLHGICHYURWBS-YQBJWXIBSA-N
IUPAC InChI
InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](COC[C@@H]1O[C@H]2O[C@H]3[C@@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3[C@@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3[C@H](COC[C@@H](O)C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@H]2O)O)[C@H](O)[C@@H]5O)COC[C@@H](O)C)[C@H](O)[C@@H]4O)COC[C@@H](O)C)[C@H](O)[C@@H]3O)COC[C@@H](O)C)O
Number of atoms217
Net Charge0
Forcefieldmultiple
Molecule ID459026
Visibility Public
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Processing Information

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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 Time1:04:10 (hh:mm:ss)

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