Package name: (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

Package ID: 810
Force-field: OPLS-AA | Code: Gromacs
Created by	Bogdan Iorga (biorga)
Created at	2016-09-03 23:05:51
Modified at	2016-09-03 23:05:51
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	AND.itp	b5b39f3a7578a4bf6998e0ab0208910df50e4117
Structure	AND.pdb	f6a0ad3bce32bf96222e7b06682aefa4cc0d69fc

Compound details
Ligand code	AND
Molecule identifier	D30D6A7E5F6E904B
Displayed name	(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Canonical IUPAC name	(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
Formula	C19H28O2
Molecular weight	288.43
Charge	0
Number of atoms	49
SMILES	[C@H]4(O)CC[C@]1(C(=CC[C@@H]2[C@@H]1CC[C@@]3(C(=O)CC[C@@H]23)C)C4)C
PubChem CID	5881
CAS RN	53-43-0
Other names	(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one • 53-43-0 • D4000_SIGMA • (3-beta)-3-Hydroxyandrost-5-en-17-one • 3-beta-Hydroxy-5-androsten-17-one • 4-08-00-00994 (Beilstein Handbook Reference) • 5,6-Dehydroisoandrosterone • Andrestenol • Androst-5-en-17-one, 3-beta-hydroxy- • Androst-5-en-17-one, 3-hydroxy-, (3-beta)- (9CI) • Androst-5-en-17-one, 3-hydroxy-, (3beta)- • Androst-5-en-17-one, 3beta-hydroxy- (8CI) • BRN 2058110 • CCRIS 3277 • Caswell No. 051F • EINECS 200-175-5 • EPA Pesticide Chemical Code 126510 • NSC 9896 • Prasterona [INN-Spanish] • Prasterone [INN] • Prasteronum [INN-Latin] • Prestara • 3beta-Hydroxyandrost-5-ene-17-one • 3beta-hydroxy-5-androsten-17-one • 5-Androsten-3beta-ol-17-one • Androst-5-en-17-one, 3-hydroxy-, (3beta)- (9CI) • Androst-5-ene-3beta-ol-17-one • Astenile • CMC_13435 • Inflabloc • Deandros • Dehydro-epi-androsterone • Delta5-androsten-3-beta-ol-17-one • EU-0100368 • IM 28 • Siscelar plus • trans-de-hydroandrosterone • 3beta-Hydroxy-D5-androsten-17-one • (3beta)-3-Hydroxyandrost-5-ene-17-one • AIDS-000133 • D5-Androsten-3beta-ol-17-one • Lopac0_000368 • 17-Chetovis • 17-Hormoforin • 3.beta.-Hydroxyandrost-5-en-17-one • 5,6-Dehydroisoandrostorone • 5,6-Didehydroisoandrosterone • 5-Dehydroepiandrosterone • Androst-5-en-17-one, 3-hydroxy-, (3.beta.)- • Androst-5-en-17-one, 3.beta.-hydroxy- • Androstenolone • Diandron • Diandrone • Epiandrosterone, 5-dehydro- • NSC9896 • Prasterone • Psicosterone • trans-Dehydroandrosterone • GL 701 • NCI60_042215 • ZINC03807917 • 30770_FLUKA • Anastar • Aslera • EL-10 • Fidelin • GL-701 • IP-1001 • IPL-1001 • CHEBI:28689 • PB-007 • SH-K-04828 • AND • (3beta)-3-hydroxyandrost-5-en-17-one • SBB012501 • AIDS000133 • (+)-Dehydroisoandrosterone • 3beta-Hydroxyandrost-5-en-17-one • C01227 • MLS001066350 • DHEA • Dehydroepiandrosterone • Dehydroisoandrosterone • SMR000059075 • LMST02020021

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)