C33H51N5O12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DCTB
FormulaC33H51N5O12
IUPAC InChI Key
BDWGUEGRJMQKDL-IFCVRCIJSA-N
IUPAC InChI
InChI=1S/C33H51N5O12/c1-16(2)12-24(33(49)25(42)14-34-23(15-39)20(6)50-33)36-30(45)26(18(4)40)38-31(46)27(19(5)41)37-29(44)17(3)28(43)35-22(32(47)48)13-21-10-8-7-9-11-21/h7-11,15-20,22-27,34,40-42,49H,12-14H2,1-6H3,(H,35,43)(H,36,45)(H,37,44)(H,38,46)(H,47,48)/t17-,18-,19+,20-,22-,23-,24-,25+,26-,27-,33+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(=O)N[C@H]([C@]1(O)[C@H](O)CN[C@@H](C=O)[C@@H](O1)C)CC(C)C
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID332875
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:15:06 (hh:mm:ss)

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