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Travoprost Acid

CAT: 0572-TRC-T715620-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T715620-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54276-17-4
Synonyms
Travoprost Acid
Hazard Statement
Causes serious eye irritation
Purity
>95% (HPLC)
Smiles
O[C@@H](COc1cccc(c1)C(F)(F)F)\C=C\[C@H]2[C@H](O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)O
Molecular Formula
C23 H29 F3 O6
Molecular Weight
458.47
InChI
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
Additionnal Information
IUPAC name: (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Fluprostenol

Fluprostenol is an organofluorine compound that is racemic prostaglandin F2alpha in which the pentyl group is replaced by a 3-(trifluoromethyl)phenoxymethyl group. A synthetic analogue of prostaglandin F2alpha, ophthalmic solutions of its isopropyl ester prodrug, travoprost, are used as a topical medication for controlling the progression of open-angle glaucoma and ocular hypertension, by reducing intraocular pressure. The isopropyl ester group of travoprost is hydrolysed to the biologically active free acid by esterases in the cornea. It has a role as an antihypertensive agent, an antiglaucoma drug, a female contraceptive drug, an abortifacient and a prostaglandin receptor agonist. It is a hydroxy monocarboxylic acid, a prostaglandins Falpha and a member of (trifluoromethyl)benzenes.

CAS Number54276-17-4
PubChem CID5311100
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
Molecular FormulaC23H29F3O6
Molecular Weight458.5
XLogP2.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count32
Formal Charge0
Complexity636
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\CCCC(=O)O)O
InChI
InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
InChIKey
WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Chemical Structure
2D Structure
2D structure of Fluprostenol
CAS: 54276-17-4
CID: 5311100
Formula: C23H29F3O6
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP32.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass458.19162313
Monoisotopic Mass458.19162313
Topological Polar Surface Area107 Ų
Heavy Atom Count32
Formal Charge0
Complexity636
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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