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Molecule
Latanoprost Acid
CAS: 41639-83-2 · C23H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41639-83-2
- Molecular Formula
- C23H34O5
- Molecular Mass
- 390.52 g/mol
Identifiers
CAS Registry Number
41639-83-2
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 Key
HNPFPERDNWXAGS-NFVOFSAMSA-N
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
Names and Synonyms
- Latanoprost Acid Common Name
- 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, (5Z)- Synonym
- 5-Heptenoic acid, 7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]-, [1R-[1α(Z),2β(R*),3α,5α]]- Synonym
- (5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-5-heptenoic acid Synonym
- 13,14-Dihydro-17-phenyl-18,19,20-trinor-PGF2α Synonym
- PhXA 85 Synonym
- Latanoprost acid Synonym
- (Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((R)-3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.52 g/mol | CAS Common Chemistry |
| 390.52000000000004 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 |
| 97.99 Ų | RDKit | |
| LogP | 3.319400000000002 | RDKit |
| 3.3194 | RDKit | |
| Molar Refractivity | 108.85820000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 390.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 390.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H34O5.
