C61H81N5O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JSOK
FormulaC61H81N5O12
IUPAC InChI Key
RWKQOPBSFLBASG-FECUGLABSA-N
IUPAC InChI
InChI=1S/C61H83N5O12/c1-38-19-24-61(77-35-38)39(2)58-55(78-61)33-48-45-14-13-42-31-44(20-22-59(42,3)47(45)21-23-60(48,58)4)76-28-8-7-25-62-56(71)36-75-37-57(72)63-26-27-66-34-43(64-65-66)32-46(49(67)15-9-40-11-17-51(69)53(29-40)73-5)50(68)16-10-41-12-18-52(70)54(30-41)74-6/h9-13,15-18,29-30,38-39,44-48,55,58,65,69-70H,7-8,14,19-28,31-37H2,1-6H3,(H,62,71)(H,63,72)/b15-9+,16-10+/t38-,39+,44+,45-,47+,48+,55+,58+,59+,60+,61-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)[C@H](C(=O)/C=C/c2ccc(c(c2)OC)O)CC2=NNN(C2)CCNC(=O)COCC(=O)NCCCCO[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)ccc1O
Number of atoms159
Net Charge0
Forcefieldmultiple
Molecule ID364615
Visibility Public
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Format

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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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Data

Current Processing StateCompleted
Total Processing Time0:54:10 (hh:mm:ss)

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