C81H53F85O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)YIM1
FormulaC81H53F85O10
IUPAC InChI Key
MBNWFWQMDPUPGE-ACSZXEJBSA-N
IUPAC InChI
InChI=1S/C81H55F85O10/c1-28(37(167)172-18-13-42(82,83)47(92,93)52(102,103)57(112,113)62(122,123)67(132,133)72(142,143)77(152,153)154)23-34(39(169)174-20-15-44(86,87)49(96,97)54(106,107)59(116,117)64(126,127)69(136,137)74(146,147)79(158,159)160)25-32(30-9-5-3-6-10-30)24-33(31-11-7-4-8-12-31)26-35(40(170)175-21-16-45(88,89)50(98,99)55(108,109)60(118,119)65(128,129)70(138,139)75(148,149)80(161,162)163)27-36(41(171)176-22-17-46(90,91)51(100,101)56(110,111)61(120,121)66(130,131)71(140,141)76(150,151)81(164,165)166)29(2)38(168)173-19-14-43(84,85)48(94,95)53(104,105)58(114,115)63(124,125)68(134,135)73(144,145)78(155,156)157/h3-12,28-29,32-36,38,168H,13-27H2,1-2H3/t28-,29+,32+,33+,34-,35+,36+,38+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H](c1ccccc1)C[C@H](c1ccccc1)C[C@H](C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C[C@@H]([C@@H]([C@H](OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C)C(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms229
Net Charge0
Forcefieldmultiple
Molecule ID613259
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time6:02:09 (hh:mm:ss)

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