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Travoprost
CAS: 157283-68-6 | C26H35F3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
157283-68-6
Molecular Formula:
C26H35F3O6
Molecular Mass:
500.55 g/mol
Names and Synonyms:
Travoprost
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
Travoprost
Travatan
Travaprost
Travatanz
Fluprostenol isopropyl ester
Izba
Identifiers:
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
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.55 g/mol | CAS Common Chemistry |
| 500.5540000000002 g/mol | RDKit | |
| 500.2385735 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1C=CC(O)COC2=CC=CC(=C2)C(F)(F)F | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=MKPLKVHSHYCHOC-AHTXBMBWSA-N | CAS Common Chemistry |
| Name | Travoprost | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.22000000000001 Ų | RDKit |
| LogP | 4.427400000000005 | RDKit |
| Molar Refractivity | 124.53240000000005 | RDKit |
