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TEI-9063

CAT: 0931-T34796-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T34796-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
106413-54-1
Target
Others
Related Pathways
Others
Bioactivity
TEI-9063 is a stable and highly specific prostacyclin analogue of prostacyclin receptor in mast cell tumor p-815 cells.
Smiles
C(=C/[C@H](C[C@H](CCCC)C)O)\[C@@H]1[C@@]2([C@@](C=C(CCCCC(O)=O)C2)(C[C@H]1O)[H])[H]
Molecular Formula
C23H38O4
Molecular Weight
378.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CAS Number106413-54-1
PubChem CID5311245
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
Molecular FormulaC23H38O4
Molecular Weight378.5
XLogP4.4
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count27
Formal Charge0
Complexity524
SMILES
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)O)O)O
InChI
InChI=1S/C23H38O4/c1-3-4-7-16(2)12-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)13-18(21)15-22(20)25/h10-11,13,16,18-22,24-25H,3-9,12,14-15H2,1-2H3,(H,26,27)/b11-10+/t16-,18-,19+,20+,21-,22+/m0/s1
InChIKey
BPNIWRLPDMCZPC-GKVFZLKCSA-N
Chemical Structure
2D Structure
2D structure of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CAS: 106413-54-1
CID: 5311245
Formula: C23H38O4
MW: 378.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.5
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass378.27700969
Monoisotopic Mass378.27700969
Topological Polar Surface Area77.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity524
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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