Androstanolone | C19H30O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W4C8
FormulaC19H30O2
IUPAC InChI Key
NVKAWKQGWWIWPM-ABEVXSGRSA-N
IUPAC InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
IUPAC Name
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Common NameAndrostanolone
Canonical SMILES (Daylight)
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID1249887
ChemSpider ID10189
ChEMBL ID 27769
Clinial Phase (ChEMBL) 4
PDB hetId DHT
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:04:05 (hh:mm:ss)

Other conformers for this molecule (1-7 of 7)

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Compare All Topologies (7)RMSD Matrix (7)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) > 		Compare 
9781 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
32634 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
303284 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
370951 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
722358 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
732811 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
1249887 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB N/A Compare with
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Similar compounds (1-6 of 6)

Molid > Formula  Iupac  Atoms  Charge  Curation 
9781 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
32634 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
303284 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
370951 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
722358 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
732811 C19H30O2 (5S,8R,9S,10S,13S,14 ... 51 0 ATB
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Experimental Solvation Free Energies (0-0 of 0)

Solvent > Experimental Value
(kJ.mol-1)  		Experimental Uncertainty
(kJ.mol-1)  		Doi 
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Calculated Solvation Free Energy

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