AG002KG9

209860-87-7 | 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-

AG002KG9

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CAS Number	209860-87-7
Catalog Number	AG002KG9(AGN-PC-0QWXCT)
Chemical Name	5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-
IUPAC Name	propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
InChI	InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
InChI Key	WSNODXPBBALQOF-VEJSHDCNSA-N
MDL Number	MFCD08062150
Molecular Formula	C25H34F2O5
Molecular Weight	452.5313
SMILES	CC(OC(=O)CCCC=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(COc1ccccc1)(F)F)O)C
UNII	1O6WQ6T7G3
Synonyms	1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy -1-butenyl)-3,5-dihydroxycyclopentyl)-5-heptenoate, AFP-168, tafluprost, Tafluprost, Taflotan, Zioptan, 209860-87-7, AFP-168, Saflutan, MK-2452, UNII-1O6WQ6T7G3, 1O6WQ6T7G3, CHEBI:66899, Tapros, (Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate, Zioptan (TN), Tapros|||Taflotan, Tafluprost isopropyl ester, Tafluprost (JAN/USAN/INN), Tafluprost [USAN:INN:BAN], GTPL7451, SCHEMBL1286148, CHEMBL1963683, EX-A564, WSNODXPBBALQOF-VEJSHDCNSA-N, C25H34F2O5, HMS3649F04, HY-B0600, AFP-168;MK2452, DE-085, DE-118, MK2452, ZINC13912394, AKOS025294885, AN-5815, CS-2817, DB08819, RP17751, X2642, D06274, 860T877, SR-01000946707, J-502635, SR-01000946707-1, (Z)-isopropyl 7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxy cyclopentyl)hept-5-enoate, 1-methylethyl (5Z)-7-((1R,2R, 3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy -1-butenyl-3,5-dihydroxycyclopentyl)-5-heptenoate, 1-methylethyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5- dihydroxycyclopentyl}hept-5-enoate, 5-Heptenoic acid, 7-((1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl)-3,5- dihydroxycyclopentyl)-, 1-methylethyl ester, (5Z)-, 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-, 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, 1-methylethyl ester, (5Z)-, Isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-((1E)-3,3-difluoro-4-phenoxybut-1-enyl)-3,5-dihydroxycyclopentyl}hept-5-enoate, isopropyl (5Z)-7-{(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate, isopropyl (Z)-7-((1R,2R,3R,5S)-2-((E)-3,3-difluoro-4-phenoxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoate, isopropyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxy-but-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate, propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl]hept-5-enoate, propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-(phenoxy)but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate, D04LCQ, tafluprost ophthalmic solution, ACN-041400, CID9868491, CS-O-11166,

Complexity	614
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	2
Exact Mass	452.237g/mol
Formal Charge	0
Heavy Atom Count	32
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	452.539g/mol
Monoisotopic Mass	452.237g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	76A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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