(3beta,5alpha,17beta)-20-Hydroxy-6-oxocevan-3-ylbenzoate | C34H47NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0TLH
FormulaC34H47NO4
IUPAC InChI Key
AQGKXMYBXMXQKH-GGHXANPISA-N
IUPAC InChI
InChI=1S/C34H47NO4/c1-20-9-12-31-34(3,38)27-11-10-23-24(26(27)19-35(31)18-20)16-28-25(23)17-30(36)29-15-22(13-14-33(28,29)2)39-32(37)21-7-5-4-6-8-21/h4-8,20,22-29,31,38H,9-19H2,1-3H3/t20-,22-,23+,24+,25-,26-,27+,28-,29+,31-,33+,34-/m0/s1
IUPAC Name
Common Name(3beta,5alpha,17beta)-20-Hydroxy-6-oxocevan-3-ylbenzoate
Canonical SMILES (Daylight)
C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@]2(C)O)CC[C@@H]2[C@H]1C[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1
Number of atoms86
Net Charge0
Forcefieldmultiple
Molecule ID241967
ChemSpider ID17463007
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 Time0:04:08 (hh:mm:ss)

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