11alpha-carba-9alpha,11beta-thia-Txa2
PubChem CID
5311453
Structure
Molecular Formula
Synonyms
- STA2
- 11alpha-carba-9alpha,11beta-thia-Txa2
- GTPL1939
- Q27088883
- (Z)-7-[(1S,2R,3R,5S)-3-[(E,3R)-3-Hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Molecular Weight
366.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2005-12-16
- Modify:2025-01-18
Chemical Structure Depiction
(Z)-7-[(1S,2R,3R,5S)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C21H34O3S/c1-2-3-6-9-17(22)13-12-16-14-18-15-20(25-18)19(16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18-,19+,20-/m0/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
OVGWMUWIRHGGJP-WVDJAODQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCC[C@H](/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)S2)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C21H34O3S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
- 9,11-epithio-11,12-methano-TxA2
- 9,11-epithio-11,12-methanothromboxane A2
- ONO 11113
- ONO-11113
- STA 2
- STA-2
- STA2
- STxA2
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
366.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
366.22286612 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
366.22286612 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
82.8 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
460
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloads
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#licenseGuide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- Therapeutic Target Database (TTD)
- Wikidata
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html
CONTENTS