C42H68O13 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VV8S
FormulaC42H68O13
IUPAC InChI Key
SAIZQEOFOYUZPS-MFIQHGLKSA-N
IUPAC InChI
InChI=1S/C42H68O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h13,15,21-37,43-51H,11-12,14,16-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40-,41-,42-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[C@H]1O[C@@H](O[C@@H]2C=C[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@@H](O)[C@H]3[C@]2(C)CC[C@@H]3[C@](CC#CC(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Number of atoms123
Net Charge0
Forcefieldmultiple
Molecule ID1781047
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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Current Processing StateCompleted
Total Processing Time0:10:00 (hh:mm:ss)

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