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GtoPdb Ligand ID: 1939

Synonyms: 11α-carba-9α,11β-thia-Txa2 | STA2
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 82.83
Molecular weight 366.22
XLogP 5.41
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1CC2CC(C1CC=CCCCC(=O)O)S2)O
Isomeric SMILES CCCCC[C@H](/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)S2)O
InChI 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
InChI Key OVGWMUWIRHGGJP-WVDJAODQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1S,2R,3R,5S)-3-[(E,3R)-3-hydroxyoct-1-enyl]-7-thiabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
Synonyms Click here for help
11α-carba-9α,11β-thia-Txa2 | STA2
Database Links Click here for help
GtoPdb PubChem SID 135651090
PubChem CID 5311453
Search Google for chemical match using the InChIKey OVGWMUWIRHGGJP-WVDJAODQSA-N
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UniChem Connectivity Search for chemical match using the InChIKey OVGWMUWIRHGGJP-WVDJAODQSA-N