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Home > Fluorides > 121573-36-2
121573-36-2 | Thromboxa-5,13-dien-1-oic acid, 9,11-epoxy-10,10-difluoro-15-hydroxy-, (5Z,9α,11α,13E,15S)- (9CI)
CAS No: 121573-36-2 Catalog No: AG0015B2 MDL No:
Product Description
Catalog Number:
AG0015B2
Chemical Name:
Thromboxa-5,13-dien-1-oic acid, 9,11-epoxy-10,10-difluoro-15-hydroxy-, (5Z,9α,11α,13E,15S)- (9CI)
CAS Number:
121573-36-2
Molecular Formula:
C20H30F2O5
Molecular Weight:
388.4460
IUPAC Name:
(Z)-7-[(1S,3R,4R,5S)-7,7-difluoro-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
InChI:
InChI=1S/C20H30F2O5/c1-2-3-6-9-14(23)12-13-16-15(10-7-4-5-8-11-17(24)25)18-20(21,22)19(26-16)27-18/h4,7,12-16,18-19,23H,2-3,5-6,8-11H2,1H3,(H,24,25)/b7-4-,13-12+/t14-,15+,16+,18-,19-/m0/s1
InChI Key:
GJCWJHMKKPOZIY-ZRUQSMBYSA-N
SMILES:
CCCCC[C@@H](/C=C/[C@H]1O[C@@H]2O[C@H]([C@@H]1C/C=C\CCCC(=O)O)C2(F)F)O
Properties
Complexity:
535
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
388.206g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
388.452g/mol
Monoisotopic Mass:
388.206g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| Difluorothromboxane A2 and stereoisomers: stable derivatives of thromboxane A2 with differential effects on platelets and blood vessels. | Proceedings of the National Academy of Sciences of the United States of America 19890701 |
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