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Latanoprost
CAS: 130209-82-4 | C26H40O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130209-82-4
Molecular Formula:
C26H40O5
Molecular Mass:
432.60 g/mol
Names and Synonyms:
Latanoprost
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 1-methylethyl ester, (5Z)-
5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]-, 1-methylethyl ester, [1R-[1α(Z),2β(R*),3α,5α]]-
Latanoprost
PhXA 41
XA 41
Xalatan
GAAP Ofteno
(15R)-Latanoprost
Prolatan
(+)-Latanoprost
Identifiers:
SMILES:
CC(C)OC(=O)CCC/C=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChI:
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/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 | 432.60 g/mol | CAS Common Chemistry |
| 432.60100000000017 g/mol | RDKit | |
| 432.2875743799999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)C)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GGXICVAJURFBLW-CEYXHVGTSA-N | CAS Common Chemistry |
| Name | Latanoprost | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| LogP | 4.186400000000005 | RDKit |
| Molar Refractivity | 122.45040000000006 | RDKit |
