C150H236O60 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4GC1
FormulaC150H236O60
IUPAC InChI Key
XCEUVZFQHCJQSR-KBRFPYRBSA-N
IUPAC InChI
InChI=1S/C150H242O60/c1-32-91(92(151)152)62-123(34-3,94(155)156)64-125(36-5,96(159)160)66-127(38-7,98(163)164)68-129(40-9,100(167)168)70-131(42-11,102(171)172)72-133(44-13,104(175)176)74-135(46-15,106(179)180)76-137(48-17,108(183)184)78-139(50-19,110(187)188)80-141(52-21,112(191)192)82-143(54-23,114(195)196)84-145(56-25,116(199)200)86-147(58-27,118(203)204)88-149(60-29,120(207)208)90-150(61-30,121(209)210)89-148(59-28,119(205)206)87-146(57-26,117(201)202)85-144(55-24,115(197)198)83-142(53-22,113(193)194)81-140(51-20,111(189)190)79-138(49-18,109(185)186)77-136(47-16,107(181)182)75-134(45-14,105(177)178)73-132(43-12,103(173)174)71-130(41-10,101(169)170)69-128(39-8,99(165)166)67-126(37-6,97(161)162)65-124(35-4,95(157)158)63-122(31,33-2)93(153)154/h91H,32-90H2,1-31H3,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,209,210)/t91-,122+,123+,124-,125+,126-,127+,128-,129+,130-,131+,132-,133+,134-,135+,136-,137+,138-,139+,140-,141+,142-,143+,144-,145+,146-,147+,148-,149+,150-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@](C(=O)O)(C[C@@](C(=O)O)(C[C@@](C(=O)O)(C[C@H](C(=O)O)CC)CC)CC)C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@](C(=O)O)(C[C@@](C(=O)O)(CC)C)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC)CC
Number of atoms446
Net Charge-6
Forcefieldmultiple
Molecule ID763373
Tautomer Group IDNone
Visibility Public
Molecule Tags

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Current Processing StateCompleted
Total Processing Time11:04:15 (hh:mm:ss)

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