C29H40N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31RV
FormulaC29H40N2O3
IUPAC InChI Key
NAGKTIAFDQEFJI-DPMIIFTQSA-N
IUPAC InChI
InChI=1S/C29H40N2O3/c1-27(2,18-6-8-19(34-5)9-7-18)31-26(33)23-12-11-21-20-10-13-24-29(4,17-15-25(32)30-24)22(20)14-16-28(21,23)3/h6-9,15,17,20-24H,10-14,16H2,1-5H3,(H,30,32)(H,31,33)/t20-,21-,22-,23+,24+,28-,29+/m0/s1
IUPAC Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[2-(4-methoxyphenyl)propan-2-yl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)C(NC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2)(C)C
Number of atoms74
Net Charge0
Forcefieldmultiple
Molecule ID537105
ChEMBL ID 2104358
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time34 days, 22:59:59 (hh:mm:ss)

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