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Latanoprost Acid
CAS: 41639-83-2 | C23H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41639-83-2
Molecular Formula:
C23H34O5
Molecular Mass:
390.52 g/mol
Names and Synonyms:
Latanoprost Acid
5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, (5Z)-
5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]-, [1R-[1α(Z),2β(R*),3α,5α]]-
(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid
13,14-Dihydro-17-phenyl-18,19,20-trinor-PGF2α
PhXA 85
Latanoprost acid
(Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid
Identifiers:
SMILES:
O=C(O)CCC/C=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChI:
InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/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 | 390.52 g/mol | CAS Common Chemistry |
| 390.52000000000004 g/mol | RDKit | |
| 390.2406241879999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HNPFPERDNWXAGS-NFVOFSAMSA-N | CAS Common Chemistry |
| Name | Latanoprost acid | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| LogP | 3.319400000000002 | RDKit |
| Molar Refractivity | 108.85820000000007 | RDKit |
