C56H192O96Si48 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)86IP
FormulaC56H192O96Si48
IUPAC InChI Key
QZCFUBWHEZIUAJ-IONRPHBESA-N
IUPAC InChI
InChI=1S/C56H192O96Si48/c1-153(89)97-170(19)103-158(6)104-172(21)106-159(7)105-171(20)102-157(5)101-169(17,18)125-180(33-65,34-66)131-174(23)108-161(9)111-197(139-184(41-73,42-74)128-171)121-167(15)123-199(140-185(43-75,44-76)129-172)119-164(12)114-193(99-155(3)91,138-183(39-71,40-72)127-170)143-187(47-79,48-80)144-194(100-156(4)92)115-165(13)120-200(152-191(55-87,56-88)151-199)124-168(16)122-198(150-190(53-85,54-86)149-197)112-162(10)109-175(24,134-182(37-69,38-70)132-174)133-181(35-67,36-68)130-173(22,126-176(93,25-57)26-58)107-160(8)110-195(136-178(95,29-61)30-62,145-188(49-81,50-82)147-198)117-166(14)118-196(137-179(96,31-63)32-64,146-189(51-83,52-84)148-200)116-163(11)113-192(98-154(2)90,135-177(94,27-59)28-60)141-186(45-77,46-78)142-194/h57-96,153-168H,25-56H2,1-24H3/t153-,154-,155-,156-,157+,158-,159+,160+,161+,162+,163-,164-,165-,166+,167+,168+,170-,171+,172-,173-,174+,175-,192+,193-,194+,195-,196+,197+,198-,199-,200+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC[Si](O[Si@@]12O[Si@@H](C)O[Si@@](C)(O[Si](CO)(CO)O[Si@]3(O[Si@@H](O[Si@]4(O[Si](O2)(CO)CO)O[Si@H](C)O[Si@]25O[Si](O[Si@](O[Si@H](O1)C)(O[Si@H](C)O[Si@@](O[Si@@H](O)C)(O[Si](CO)(CO)O)O[Si](CO)(CO)O[Si@@](O[Si@H](O2)C)(O[Si@@H](O)C)O[Si](CO)(CO)O[Si@@]1(O[Si@H](O[Si@@]2(O[Si](O5)(CO)CO)O[Si@H](O[Si@@]5(O[Si](O4)(CO)CO)O[Si@@H](C)O[Si@@](O[Si](O3)(CO)CO)(C)O[Si](CO)(CO)O[Si](O[Si@@H](O[Si@@](O[Si](O5)(CO)CO)(C)O[Si@H](C)O[Si@@](O[Si](O2)(CO)CO)(C)O[Si@H](C)O[Si@@](O[Si](O1)(CO)CO)(C)O[Si@@H](O)C)C)(C)C)C)C)O[Si@@H](O)C)O[Si](CO)(CO)O)(CO)CO)C)C)O[Si](CO)(CO)O)(CO)O
Number of atoms392
Net Charge0
Forcefieldmultiple
Molecule ID870544
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 Time15:06:09 (hh:mm:ss)

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