Metabolite Travoprost free acid
- Name
- Travoprost free acid
- Description
- Not Available
- Structure
Structure for Travoprost free acid
- Synonyms
- (5E,13E)-(9S,11R,15R)-9,11,15-TRIHYDROXY-16-(M-TRIFLUOROMETHYLPHENOXY)-17,18,19,20-TETRANOR-5,13-PROSTADIENOIC ACID, ISOPROPYL ESTER / (E)-ISOPROPYL 7-((1R,2R,3R,5S)-3,5-DIHYDROXY-2-((R,E)-3-HYDROXY-4-(3-(TRIFLUOROMETHYL)PHENOXY)BUT-1-EN-1-YL)CYCLOPENTYL)HEPT-5-ENOATE / TRAVOPROST 5,6-TRANS ISOMER / TRAVOPROST IMPURITY, 5,6-TRANS ISOMER- [USP IMPURITY]
- UNII
- IDA6371YXH
- CAS number
- Not Available
- Weight
- Average: 500.555
Monoisotopic: 500.238573336 - Chemical Formula
- C26H35F3O6
- InChI Key
- MKPLKVHSHYCHOC-JPVYXPJZSA-N
- InChI
- InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19-,21-,22-,23+,24-/m1/s1
- IUPAC Name
- propan-2-yl (5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate
- SMILES
- CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC(=CC=C1)C(F)(F)F
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 5291752
- BindingDB
- 50206025
- ChEBI
- 60782
- ChEMBL
- CHEMBL1201379
- ZINC
- ZINC000004718748
- Predicted Properties
Property Value Source logP 3.84 Chemaxon pKa (Strongest Acidic) 13.95 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.22 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 127.86 m3·mol-1 Chemaxon Polarizability 51.4 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon