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84217-11-8 | Prosta-5,13-dien-1-oicacid, 6,9-epoxy-7-fluoro-11,15-dihydroxy-, (5Z,9a,11a,13E,15S)- (9CI)
CAS No: 84217-11-8 Catalog No: AG004Y76 MDL No:
Product Description
Catalog Number:
AG004Y76
Chemical Name:
Prosta-5,13-dien-1-oicacid, 6,9-epoxy-7-fluoro-11,15-dihydroxy-, (5Z,9a,11a,13E,15S)- (9CI)
CAS Number:
84217-11-8
Molecular Formula:
C20H31FO5
Molecular Weight:
370.4555
IUPAC Name:
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
InChI:
InChI=1S/C20H31FO5/c1-2-3-4-7-13(22)10-11-14-15(23)12-17-19(14)20(21)16(26-17)8-5-6-9-18(24)25/h8,10-11,13-15,17,19-20,22-23H,2-7,9,12H2,1H3,(H,24,25)/b11-10+,16-8-/t13-,14-,15+,17+,19+,20?/m0/s1
InChI Key:
PICZVWWLSUAEJF-QCODSTRBSA-N
SMILES:
CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1C(F)/C(=C/CCCC(=O)O)/O2)O
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
2
Exact Mass:
370.216g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
370.461g/mol
Monoisotopic Mass:
370.216g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| 7,7-Difluoroprostacyclin derivative, AFP-07, a highly selective and potent agonist for the prostacyclin receptor. | Prostaglandins 19970201 |
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