C96H113NO2S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQUZ
FormulaC96H113NO2S3
IUPAC InChI Key
CODAUGQRXKXHFL-ZHYUKXKVSA-N
IUPAC InChI
InChI=1S/C96H113NO2S3/c1-12-13-16-59-39-73-66-22-18-48(2)30-70(66)60(19-20-61-45-100-46-82-65(61)24-25-68-72(82)32-50(4)64-17-14-15-49(3)87(64)68)40-78(73)90-51(5)31-63(42-71(59)90)98-44-62-41-74-76-36-56(10)96-81(38-57(11)102-96)91(76)53(7)34-77(74)92-55(9)37-86-94(93(62)92)83(47-101-86)85-43-80-84(99-85)27-26-69-88-54(8)35-79-67(75(88)33-52(6)89(69)80)23-21-58-28-29-97-95(58)79/h21,23,26-29,33-38,41,43,47-51,59-61,63-66,68,70-73,78,80,82,84,87,90,97H,12-20,22,24-25,30-32,39-40,42,44-46H2,1-11H3/t48-,49-,50+,51+,59-,60-,61-,63+,64-,65-,66+,68-,70-,71-,72-,73-,78+,80+,82-,84+,87+,90-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@H]1C[C@@H]2[C@H]([C@@H]3[C@H]1C[C@H](OCc1cc4c(c5c1c1c(scc1C1=C[C@@H]6[C@H](O1)C=Cc1c6c(C)cc6c1c(C)cc1c6ccc6c1[nH]cc6)cc5C)cc(c1c4cc(C)c4c1cc(s4)C)C)C[C@H]3C)C[C@@H]([C@H]1[C@H]2CC[C@@H](C1)C)CC[C@H]1CSC[C@H]2[C@H]1CC[C@H]1[C@@H]2C[C@H]([C@H]2[C@H]1[C@@H](C)CCC2)C
Number of atoms215
Net Charge0
Forcefieldmultiple
Molecule ID34516
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:52:03 (hh:mm:ss)

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