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Hoe 892

CAT: 0931-T68751-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T68751-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
75111-35-2
Target
Prostaglandin Receptor, Others
Related Pathways
Others, GPCR/G Protein, Immunology/Inflammation
Bioactivity
Hoe 892 is a stable thia-thimo-analogue of prostacyclin and acts as a platelet aggregation inhibitor.
Smiles
C(=C/[C@H](CCCCC)O)\[C@@H]1[C@@]2([C@@](N=C(SCCCC(OC)=O)C2)(C[C@H]1O)[H])[H]
Molecular Formula
C20H33NO4S
Molecular Weight
383.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hoe 892

platelet aggregation inhibitor; structure given in first source

CAS Number75111-35-2
PubChem CID6443211
IUPAC Namemethyl 4-[[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl]sulfanyl]butanoate
Molecular FormulaC20H33NO4S
Molecular Weight383.5
XLogP2.5
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count26
Formal Charge0
Complexity508
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=N2)SCCCC(=O)OC)O)O
InChI
InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3/b10-9+/t14-,15+,16+,17-,18+/m0/s1
InChIKey
TUOQTRVLPKMMDB-KNAQOGQBSA-N
Chemical Structure
2D Structure
2D structure of Hoe 892
CAS: 75111-35-2
CID: 6443211
Formula: C20H33NO4S
MW: 383.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.5
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass383.21302971
Monoisotopic Mass383.21302971
Topological Polar Surface Area104 Ų
Heavy Atom Count26
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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