C41H70O14 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QJ18
FormulaC41H70O14
IUPAC InChI Key
UGMDQWNVJMIQKD-RQUYQKMKSA-N
IUPAC InChI
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35-,38-,39+,40+,41+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@@H]([C@@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O
Number of atoms125
Net Charge0
Forcefieldmultiple
Molecule ID27740
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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Data

Current Processing StateCompleted
Total Processing Time0:20:57 (hh:mm:ss)

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