Travoprost

C₂₆H₃₅F₃O₆CAS 157283-68-6500.56 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ester Ether

Properties

Molecular formula: C₂₆H₃₅F₃O₆
Molar mass: 500.56 g/mol
Exact mass: 500.2386 Da
logP: 4.43Crippen estimate
Polar surface area: 96.2 Å²
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

Hazards

Warning

H302 Harmful if swallowed18.8% of notifiers
H315 Causes skin irritation12.5% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation68.8% of notifiers
H361 Suspected of damaging fertility or the unborn child18.8% of notifiers
H362 May cause harm to breast-fed children12.5% of notifiers
H413 May cause long lasting harmful effects to aquatic life12.5% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Isopropyl cloprostenate157283-66-481 % similar 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 Cloprostenol sodium62561-03-958 % similar Latanoprost130209-82-448 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook