(8alpha,9beta,13alpha,14beta,17alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol | C20H24O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QA8O
FormulaC20H24O2
IUPAC InChI Key
BFPYWIDHMRZLRN-OMZCGLGVSA-N
IUPAC InChI
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20-/m0/s1
IUPAC Name
(8S,9R,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Common Name(8alpha,9beta,13alpha,14beta,17alpha)-19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol
Canonical SMILES (Daylight)
C#C[C@]1(O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CCc2c1ccc(c2)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID34473
ChemSpider ID1013338
Visibility Public
Molecule Tags alkyne

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time18:59:18 (hh:mm:ss)

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