Package 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

Package ID: 1193
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:06:42
Modified at	2016-09-03 23:06:42
Abstract
The topology was generated using MOL2FF.

Chemical structure
General view	Detailed view

References

No citations associated with these parameters.

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

preprocessor output "grompp-compatible"

Type	Description	Hash (SHA1)
Topology	DHT.itp	7559c3850b36e191e7cc3e00c5a19a6c4395c5e4
Structure	DHT.pdb	1346ee0149bb77cddb098a0a1939128d3cf2810a

Compound details
Ligand code	DHT
Molecule identifier	C71E0223406E4904
Displayed 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
Canonical IUPAC name	(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-oxidanyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula	C19H30O2
Molecular weight	290.44
Charge	0
Number of atoms	51
SMILES	[C@@H]4(O)[C@@]3(C)CC[C@@H]2[C@@]1(C)CCC(=O)C[C@@H]1CC[C@H]2[C@@H]3CC4
PubChem CID	10635
CAS RN	521-18-6
Other names	(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 • 12040-51-6 • 521-18-6 • 28801-96-9 • androstan-3-one, 17-hydroxy-, (5alpha,17beta)- • DHT • 5alpha-Dihydrotestosterone • 5alpha dihydrotestosterone • Androstan-17beta-ol-3-one • 5-alpha-Androstan-17-beta-ol-3-one • BB_NC-0075 • 17beta-Hydroxy-5alpha-androstane-3-one • 5alpha,17eta-Hydroxyandrostan-3-one • ZINC03814360 • Stanorone • (+)-Androstan-17beta-ol-3-one • 5alpha,17beta-Hydroxyandrostan-3-one • 17beta-Hydroxy-5alpha-androstan-3-one • (5-alpha,17-beta)-17-Hydroxyandrostan-3-one • 17-beta-Hydroxy-5-alpha-androstan-3-one • 17beta-Hydroxy-3-androstanone • 4,5-alpha-Dihydrotestosterone • 4,5alpha-Dihydrotestosterone • 17beta-Hydroxyandrostan-3-one • 5-alpha-Androstan-3-one, 17-beta-hydroxy- • 5-alpha-Dihydrotestosterone • 17.beta.-Hydroxy-3-androstanone • 4,5.alpha.-Dihydrotestosterone • 4-Dihydrotestosterone • 5.alpha.,17.beta.-Hydroxyandrostan-3-one • Androstanolone • C03917 • 5.alpha.-Dihydrotestosterone • 5.alpha.-Dihydroxytestosterone • Anaboleen • 5.alpha.-Androstan-17.beta.-ol-3-one • Andractim • Androlone • Androstan-3-one, 17-hydroxy-, (5.alpha.,17.beta.)- • Cristerona MB • NSC10972 • Neodrol • Proteina • Protona • STANOLONE • Stanaprol • 5.alpha.-Androstan-3-one, 17.beta.-hydroxy- • Testosterone, dihydro- • Androstanolona [INN-Spanish] • CHEBI:16330 • 5alpha-Androstan-3-one, 17beta-hydroxy- (8CI) • Anabolex • 46024_RIEDEL • Dihydrotestosterone • 5alpha-Androstan-17beta-ol-3-one • EINECS 208-307-3 • Androstanolonum [INN-Latin] • Androstan-3-one, 17-hydroxy-, (5alpha,17beta)- (9CI) • (5alpha,17beta)-17-hydroxyandrostan-3-one • A8380_SIGMA • 5alpha-Dihydroxytestosterone • 17beta-hydroxy-androstan-3-one • 5alpha-dihydrotesosterone • LMST02020042 • Stanolon • NCGC00091013-01 • 5alpha-Androstan-3-one, 17beta-hydroxy- • 5alpha-Androstanolone • Androstan-17b-ol-3-one • CMC_13452 • Stanolone [BAN] • NSC 10972

License
Type	CC BY-SA – Creative Commons Attribution-Share Alike License
Name	Bogdan I. Iorga
Email	(hidden)
Source	MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)