chempirical

Travoprost

C26H35F3O6CAS 157283-68-6500.56 g/mol

Open in Covalent MOL file
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AlcoholAlkeneAlkyl halideEsterEther

Properties

Molecular formula
C26H35F3O6
Molar mass
500.56 g/mol
Exact mass
500.2386 Da
logP
4.43Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
12
Stereocentres
R, R, R, R, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
157283-68-6
SMILES
CC(C)OC(=O)CCC/C=CC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey
MKPLKVHSHYCHOC-AHTXBMBWSA-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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]cyclopentyl]-, 1-methylethyl ester, (5Z)-
  • 5-Heptenoic acid, 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-, 1-methylethyl ester, [1R-[1α(Z),2β(1E,3R*),3α,5α]]-
  • 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-, 1-methylethyl ester, (5Z)-
  • AL 6221
  • Travatan
  • Travaprost
  • Travatanz
  • Fluprostenol isopropyl ester
  • Izba

Work with Travoprost

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tafluprost209860-87-763 % similar 17-Phenyl trinor pgf2alpha-ipr130209-76-663 % similar Cloprostenol40665-92-761 % similar D-Cloprostenol54276-21-061 % similar Cloprostenol sodium salt55028-72-358 % similar Latanoprost130209-82-448 % similar Isopropyl unoprostone120373-24-244 % similar (15R)-Bimatoprost1163135-92-943 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook